67922606 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 9 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 27 27 27 28 28 29 29 30 30 31 32 32 33 16 17 31 26 7 8 9 12 14 15 26 27 55 12 34 35 10 36 37 11 38 39 11 40 41 42 43 13 44 45 46 47 16 18 17 19 20 22 21 48 24 49 23 50 23 26 25 51 52 25 53 54 28 56 57 29 30 31 58 32 59 33 33 60 61 1 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 2 1 2 1 1 1 12 5 7 13 44 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 11.6718 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 6.426 7.3321 2.9061 7.3321 2 2 8.1962 9.9282 10.7961 10.8 11.6602 11.6679 12.5282 12.532 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 2.9132 7.8678 1.4643 1.4643 9.0665 10.3249 9.5278 10.2643 11.6578 13.0639 13.0702 -2.5382 -3.5007 0.486 1.9618 -0.5382 -1.0107 0.9618 2.5496 2.5496 3.5007 3.5007 0.4618 0.9618 -1.0382 -1.0382 -2.0382 -2.0382 -0.5035 -0.5035 -2.5728 -1.0174 -2.5728 -2.059 -1.0174 -2.059 -0.514 -0.5074 -1.004 -2.004 -0.5007 -2.5007 -0.9973 -1.9973 1.0695 0.3792 2.0127 2.8018 2.8018 2.0127 3.6296 4.1173 4.1173 3.6296 0.1518 0.4249 1.2718 1.4988 0.1164 0.1164 -3.1928 -3.1928 -2.3711 -0.7053 -2.3711 -1.6307 -0.0309 -0.0339 -2.3161 0.1193 -0.6853 -2.3053 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 14 14 15 15 16 17 18 19 20 21 22 24 28 28 29 30 31 32 13 16 18 17 19 20 22 21 24 23 23 25 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B21004000000000000000000000000001600000003C60C1000000000000B15000001F04100000000C28C1D80C32C183C00008880225525000820000250A1008889D0864C8086072E09591942108608600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorobenzyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28FN3OS/c1-19(18-30-13-4-5-14-30)31-23-9-2-3-10-25(23)33-26-12-11-21(16-24(26)31)27(32)29-17-20-7-6-8-22(28)15-20/h2-3,6-12,15-16,19H,4-5,13-14,17-18H2,1H3,(H,29,32)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXSDTVNRBCALTP-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.19371186 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28FN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.6 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)NCC5=CC(=CC=C5)F 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)NCC5=CC(=CC=C5)F 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 2021.05.07 461.19371186 33 1 1 0 0 0 0 0 1 -1