57617808 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 16 16 8 8 8 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 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 2 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 26 26 27 27 28 28 29 29 30 8 14 3 4 6 20 25 10 11 17 25 55 9 12 13 10 31 32 33 34 14 16 35 36 37 38 39 40 19 17 22 23 24 18 41 42 43 21 25 21 44 26 27 45 46 47 48 49 50 51 52 53 54 28 56 29 57 30 58 30 59 60 1 1 2 2 1 1 2 1 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 3.8759 4.0984 3.1235 5.0733 7.318 3.8759 8.1898 2.901 2.4671 2.901 4.6577 2 2.6785 4.6577 9.9218 5.5517 9.0539 6.4577 5.5517 4.3209 6.4577 10.7898 10.4185 9.4252 7.3218 5.2765 3.5879 5.499 3.8104 4.766 1.9824 1.9824 2.901 2.2965 1.731 1.4414 2.269 2.074 2.5405 3.2829 5.5445 9.4506 8.6535 5.5445 6.9935 10.4818 11.3279 11.0977 10.9566 10.7264 9.8803 8.887 9.1172 9.9633 8.1922 5.731 2.9954 6.0915 3.3559 4.9039 -2.6971 0.5248 0.7473 0.3022 0.4505 -0.4502 -1.0462 -2.4746 -1.5736 -0.6727 -1.0736 -2.9085 -3.4496 -2.0737 -1.0395 -0.539 -0.5428 -1.0528 -2.6083 1.4997 -2.0945 -1.5361 -0.1715 -1.9074 -0.5495 1.7944 2.1799 2.7694 3.1548 3.4496 -1.1871 -1.9602 -0.0527 -0.5347 -2.3499 -3.1775 -3.4671 -3.3116 -4.054 -3.5875 0.081 -0.0663 -0.0694 -3.2283 -2.4065 -2.0743 -1.8441 -0.998 -0.4795 0.3666 0.1364 -1.5995 -2.4456 -2.2154 -1.6662 1.3727 1.9971 2.9521 3.5765 4.054 8 8 8 8 8 8 8 8 8 8 8 8 11 11 14 16 18 19 20 20 26 27 28 29 14 16 19 18 21 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000600000000000000000000000000000000000306000000580000000014000001E04104000000E08C1D80432C182C0000A880225525070C20010250A1008889D0864C8082032E09591842108608600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1,5-benzothiazepine-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1,5-benzothiazepine-7-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonyl)-<I>N</I>-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1,5-benzothiazepine-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1,5-benzothiazepine-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,2-dimethylpropyl)-2,2-dimethyl-5-(phenylsulfonyl)-3,4-dihydro-1,5-benzothiazepine-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-besyl-2,2-dimethyl-N-neopentyl-3,4-dihydro-1,5-benzothiazepine-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H30N2O3S2/c1-22(2,3)16-24-21(26)17-11-12-20-19(15-17)25(14-13-23(4,5)29-20)30(27,28)18-9-7-6-8-10-18/h6-12,15H,13-14,16H2,1-5H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXCOYAQHYYBGFC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.16978517 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCN(C2=C(S1)C=CC(=C2)C(=O)NCC(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCN(C2=C(S1)C=CC(=C2)C(=O)NCC(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.16978517 30 0 0 0 0 0 0 0 1 -1