67922610 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 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 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 23 23 24 26 26 26 27 27 28 28 29 29 29 30 30 30 15 16 25 6 7 8 11 13 14 25 26 52 9 31 32 10 33 34 11 35 36 10 37 38 39 40 12 41 42 43 44 15 17 16 18 19 21 20 45 23 46 22 47 22 25 24 48 49 24 50 51 27 53 54 28 55 29 30 56 57 58 59 60 61 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 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 4 8 12 41 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 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 5.5321 3.8 6.426 2.9061 6.426 7.3321 2.9061 7.3321 2 2 8.1962 9.9282 10.7961 11.6602 12.5282 11.6564 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 6.4188 2.9132 6.4188 2.9132 7.8678 1.4643 1.4643 9.0665 10.3249 9.5278 10.7985 12.2203 13.0663 12.8361 12.2764 11.654 11.0364 -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 -2.5021 -2.5021 -0.9674 -0.9674 -3.0368 -1.4813 -3.0368 -2.5229 -1.4813 -2.5229 -0.9779 -0.9713 -1.4679 -0.9646 -1.4612 0.0354 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 -0.3475 -0.3475 -3.6567 -3.6567 -2.835 -1.1692 -2.835 -2.0946 -0.4948 -0.4979 -2.0879 -1.9994 -1.7692 -0.9231 0.0378 0.6554 0.033 5 8 8 8 8 8 8 8 8 8 8 8 8 11 13 13 14 14 15 16 17 18 19 20 21 23 12 15 17 16 18 19 21 20 23 22 22 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 614 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 00000371E07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methylbut-2-enyl)-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-methylbut-2-enyl)-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-methylbut-2-enyl)-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-methylbut-2-enyl)-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-methylbut-2-enyl)-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-methylbut-2-enyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3OS/c1-18(2)12-13-26-25(29)20-10-11-24-22(16-20)28(19(3)17-27-14-6-7-15-27)21-8-4-5-9-23(21)30-24/h4-5,8-12,16,19H,6-7,13-15,17H2,1-3H3,(H,26,29)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVEYGLMRYQBBQG-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.21878379 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.6 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)NCC=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)NCC=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 2021.05.07 421.21878379 30 1 1 0 0 0 0 0 1 -1