67927930 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 16 8 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 30 30 31 17 18 29 6 7 8 11 13 14 20 29 64 9 32 33 10 34 35 11 36 37 10 38 39 40 41 12 42 43 44 45 17 19 18 21 16 22 23 24 20 46 47 26 28 25 48 49 50 30 51 52 53 54 55 56 57 58 59 60 27 29 27 61 62 31 63 31 65 66 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 11 4 8 12 42 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 61 62 63 64 65 66 4.666 8.1923 3.8 4.666 9.0641 4.609 2.991 3.8 4.3 3.3 4.666 5.5321 5.5321 3.8 11.6602 10.7961 5.5321 3.8 6.426 9.9282 2.9061 12.5243 12.1636 11.1569 7.3321 6.426 7.3321 2.9061 8.1962 2 2 4.919 5.1754 2.4246 2.681 3.1894 3.588 4.9065 4.2352 3.3648 2.6936 5.203 5.8421 6.069 5.2221 10.3995 11.1965 6.4188 10.3249 9.5278 2.9132 12.8364 13.0601 12.2123 11.6278 12.4756 12.6993 11.6926 10.8448 10.6212 6.4188 7.8678 2.9132 9.0665 1.4643 1.4643 -3.0021 0.0221 1.4979 -1.0021 -1.4746 2.0857 2.0857 0.4979 3.0368 3.0368 -0.0021 0.4979 -1.5021 -1.5021 -0.9646 -1.4679 -2.5021 -2.5021 -0.9674 -0.9713 -0.9674 -0.4613 -1.8287 -0.1005 -1.4813 -3.0368 -2.5229 -3.0368 -0.9779 -1.4813 -2.5229 1.5488 2.3379 2.3379 1.5488 0.6056 -0.0847 3.1657 3.6534 3.6534 3.1657 -0.3121 -0.039 0.8079 1.0348 -1.9444 -1.9413 -0.3475 -0.4948 -0.4979 -0.3475 -0.997 -0.1492 0.0745 -2.1408 -2.3644 -1.5166 0.2116 0.4352 -0.4126 -3.6567 -2.835 -3.6567 -2.0946 -1.1692 -2.835 5 8 8 8 8 8 8 8 8 8 8 8 8 11 13 13 14 14 17 18 19 21 25 26 28 30 12 17 19 18 21 26 28 25 30 27 27 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371F07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000E28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008F10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,3-dimethylbutyl)-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,3-dimethylbutyl)-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3,3-dimethylbutyl)-10-[(2<I>R</I>)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,3-dimethylbutyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H35N3OS/c1-19(18-28-15-7-8-16-28)29-21-9-5-6-10-23(21)31-24-12-11-20(17-22(24)29)25(30)27-14-13-26(2,3)4/h5-6,9-12,17,19H,7-8,13-16,18H2,1-4H3,(H,27,30)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HVNMRMSSLPAJTP-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.25008392 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H35N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCCC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCCC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.25008392 31 1 1 0 0 0 0 0 1 -1