67922649 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 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 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 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 27 17 19 11 9 11 35 10 12 15 13 24 25 7 8 9 28 8 29 30 31 32 33 34 13 18 36 14 16 17 37 38 16 20 19 22 39 21 40 41 42 23 21 43 44 26 45 27 46 47 48 49 50 51 52 27 53 54 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 2 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 4 13 18 36 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 4.666 8.1923 9.0641 4.666 3.8 10.7961 11.2995 11.7961 9.9282 4.666 8.1962 5.5321 3.8 7.3321 3.8 6.426 5.5321 5.5321 3.8 7.3321 6.426 2.9061 2.9061 2.934 4.666 2 2 10.9543 10.8261 11.776 12.3796 11.9014 10.3249 9.5278 9.0665 5.203 3.1894 3.588 6.4188 5.8421 6.069 5.2221 7.8678 6.4188 2.9132 2.9132 3.244 2.397 2.624 4.976 5.203 4.356 1.4643 1.4643 -2.4827 0.5415 -0.9552 -0.4827 2.0173 -0.9485 -1.8126 -0.9446 -0.4518 0.5173 -0.4585 -0.9827 1.0173 -0.9619 -0.9827 -0.448 -1.9827 1.0173 -1.9827 -2.0035 -2.5173 -0.448 -2.5173 2.5173 2.5173 -0.9619 -2.0035 -0.349 -2.213 -2.2093 -1.1544 -0.3337 0.0246 0.0216 -1.5752 0.2073 1.125 0.4347 0.172 0.4804 1.3273 1.5543 -2.3156 -3.1373 0.172 -3.1373 3.0543 2.8273 1.9804 1.9804 2.8273 3.0543 -0.6498 -2.3156 5 8 8 8 8 8 8 8 8 8 8 8 8 10 12 12 14 14 15 15 17 19 20 22 23 26 18 16 17 16 20 19 22 21 23 21 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20004000000000000000000018000000000000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(cyclopropylmethyl)-10-[(2<I>R</I>)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3OS/c1-15(14-24(2)3)25-18-6-4-5-7-20(18)27-21-11-10-17(12-19(21)25)22(26)23-13-16-8-9-16/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYNIANOXKQQQJD-OAHLLOKOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.18748367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4 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 2021.05.07 381.18748367 27 1 1 0 0 0 0 0 1 -1