67927903 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 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 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 16 17 17 18 18 19 19 20 20 21 21 22 22 22 22 23 24 24 25 25 27 28 28 28 29 29 29 30 30 30 15 16 26 6 7 8 11 13 14 24 26 57 11 31 32 9 33 34 10 35 36 10 37 38 39 40 12 41 42 43 44 15 17 16 18 20 21 19 45 25 46 23 26 23 47 27 49 24 28 29 48 50 51 52 27 53 56 30 54 55 58 59 60 61 62 63 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 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 4 6 12 41 1 1 22 24 28 29 48 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 4.666 8.1923 3.8 4.666 9.0641 3.8 4.609 2.991 4.3 3.3 4.666 5.5321 5.5321 3.8 5.5321 3.8 6.426 2.9061 7.3321 6.426 2.9061 10.7961 7.3321 9.9282 2 8.1962 2 11.6602 10.8 12.5282 3.1894 3.588 4.919 5.1754 2.4246 2.681 4.9065 4.2352 3.3648 2.6936 5.203 5.8421 6.069 5.2221 6.4188 2.9132 6.4188 10.2604 2.9132 7.8678 10.3249 9.5278 1.4643 12.0569 11.2599 1.4643 9.0665 10.18 10.8024 11.42 12.2203 13.0663 12.8361 -3.0021 0.0221 1.4979 -1.0021 -1.4746 0.4979 2.0857 2.0857 3.0368 3.0368 -0.0021 0.4979 -1.5021 -1.5021 -2.5021 -2.5021 -0.9674 -0.9674 -1.4813 -3.0368 -3.0368 -1.4679 -2.5229 -0.9713 -1.4813 -0.9779 -2.5229 -0.9646 -2.4679 -1.4612 0.6056 -0.0847 1.5488 2.3379 2.3379 1.5488 3.1657 3.6534 3.6534 3.1657 -0.3121 -0.039 0.8079 1.0348 -0.3475 -0.3475 -3.6567 -1.78 -3.6567 -2.835 -0.4948 -0.4979 -1.1692 -0.4881 -0.4912 -2.835 -2.0946 -2.4703 -3.0879 -2.4655 -1.9994 -1.7692 -0.9231 5 8 8 8 8 8 8 8 8 8 8 8 5 8 11 13 13 14 14 15 16 17 18 19 20 21 22 25 12 15 17 16 18 20 21 19 25 23 23 27 29 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 00000371F07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R)-2-methylbutyl]-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-[(2R)-2-methylbutyl]-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>-[(2<I>R</I>)-2-methylbutyl]-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-[(2R)-2-methylbutyl]-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-[(2R)-2-methylbutyl]-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-[(2R)-2-methylbutyl]-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H33N3OS/c1-4-18(2)16-26-25(29)20-11-12-24-22(15-20)28(19(3)17-27-13-7-8-14-27)21-9-5-6-10-23(21)30-24/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,26,29)/t18-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKSVKXSFNRRRDA-RTBURBONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.23443386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H33N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H](C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4CCCC4 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 2021.05.07 423.23443386 30 2 2 0 0 0 0 0 1 -1