44202364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 16 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 23 23 24 25 25 26 26 26 28 28 29 30 31 31 33 33 34 34 35 35 36 37 37 38 38 40 40 41 41 42 42 43 32 35 39 14 20 19 22 66 27 30 15 17 19 16 26 27 24 30 65 27 31 67 32 36 14 15 18 44 16 45 46 47 48 49 22 23 50 51 52 53 21 21 24 25 54 55 56 57 58 28 29 59 60 61 62 29 63 64 32 33 34 37 68 38 69 36 40 41 39 70 39 71 42 72 43 73 43 74 75 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 13 14 18 15 44 2 1 14 3 16 13 45 2 1 17 8 23 22 50 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6.9896 12.9035 5.5208 2.2904 2.5176 8.9035 5.0327 3.673 7.4035 5.677 8.9035 7.5883 5.5208 5.9035 4.5969 6.9035 2.9659 6.2279 3.2904 4.5969 3.673 3.2247 2 4.7488 2.837 6.9035 8.4035 3.9273 2.965 5.819 9.9035 6.7472 10.4035 10.4035 7.9813 8.3533 11.4035 11.4035 11.9035 8.5992 9.3432 9.5891 9.961 5.3998 6.2479 4.9743 4.2195 6.7958 7.4861 2.8055 6.6663 6.6663 5.7895 3.7867 3.5804 1.8395 1.4011 2.1605 2.267 7.4404 6.5935 6.3665 4.0106 2.4716 6.1645 2.6781 8.5935 10.0935 10.0935 11.7135 11.7135 8.3686 9.5738 9.9722 10.5748 -4.0412 2.7258 0.0698 0.9937 4.2977 0.9937 -3.3231 1.9176 1.8597 -1.7153 2.7258 -2.5473 1.9176 0.9937 2.3003 0.9937 2.6247 2.6247 0.9937 -0.3128 0.0698 3.5906 2.3659 -1.3434 -0.5515 2.7258 1.8597 -1.9838 -1.5852 -2.7052 2.7258 -3.0772 3.5918 1.8597 -4.1104 -3.1821 3.5918 1.8597 2.7258 -4.8966 -3.0401 -4.7546 -3.8264 2.5257 0.4782 2.7922 2.7922 0.3831 0.7817 2.0258 2.1863 3.0631 3.0631 3.3286 4.0985 2.9648 2.2054 1.767 -0.3076 3.0358 3.2627 2.4158 -2.5982 -1.9607 -1.3322 4.8966 3.2627 4.1287 1.3228 4.1287 1.3228 -5.4721 -2.4646 -5.2421 -3.7384 8 8 8 8 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 13 14 17 20 20 21 24 25 28 31 31 33 34 35 35 36 37 38 40 41 42 32 35 32 36 18 16 23 21 24 25 28 29 29 33 34 37 38 36 40 41 39 39 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 986 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9004000000000000000000000000001600000003060C000000016005801F400001F04100800000D3CE1DE0E33C7B3C81608AC032572540083F8A0672A3848983DBD6CD88E76B6E4B5BB977968EEF613F8E9A79CC8208E00000040000811000000008000102200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methyl-amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>S</I>)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methyl-amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H32FN5O5S/c1-18-15-37(19(2)17-38)30(40)22-7-6-9-24(34-28(39)29-35-23-8-4-5-10-26(23)43-29)27(22)42-25(18)16-36(3)31(41)33-21-13-11-20(32)12-14-21/h4-14,18-19,25,38H,15-17H2,1-3H3,(H,33,41)(H,34,39)/t18-,19-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VIDVFALNZKOHOW-MHPIHPPYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.21081847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H32FN5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)OC1CN(C)C(=O)NC5=CC=C(C=C5)F)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)F)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.21081847 43 3 3 0 0 0 0 0 1 -1