67927901 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 67 68 17 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 28 28 28 28 29 29 29 30 30 31 31 31 32 32 32 68 17 18 27 7 8 9 10 15 16 27 30 61 10 33 34 11 35 36 12 37 38 14 39 13 40 41 13 42 43 44 45 46 47 48 17 19 18 20 22 23 21 49 25 50 24 27 24 51 26 52 53 26 54 55 29 30 56 57 31 32 58 59 60 62 63 64 65 66 67 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 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 5 7 14 39 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 67 68 5.301 3.2018 6.728 2.3358 3.2018 7.5998 2.3358 3.2018 1.4697 3.2018 3.2018 1.4697 2.3358 4.0678 4.0678 2.3358 4.0678 2.3358 4.9617 1.4418 5.8678 4.9617 1.4418 5.8678 0.5357 0.5357 6.7319 9.3319 10.196 8.4639 11.0639 10.1921 1.7252 2.1237 3.4138 3.8124 0.8591 1.2577 3.7387 3.8124 3.4138 1.2577 0.8591 2.7343 1.9372 4.3778 4.6047 3.7578 4.9546 1.449 4.9546 1.449 6.4035 0 0 8.9352 9.7322 10.7317 8.8606 8.0636 7.6022 10.756 11.602 11.3718 10.8121 10.1897 9.5721 6.301 0 3.1852 6.2094 7.6852 5.1852 4.7127 6.6852 8.1852 8.1852 6.1852 9.1852 9.1852 9.6852 6.6852 4.6852 4.6852 3.6852 3.6852 5.2199 5.2199 4.706 3.1506 3.1506 3.6644 4.706 3.6644 5.2094 4.7194 5.2227 5.2161 4.7261 6.2227 6.7929 6.1026 7.6026 8.2929 8.2929 7.6026 5.8752 9.0776 9.7678 9.7678 9.0776 10.1602 10.1602 6.1483 6.9952 7.2222 5.8398 5.8398 2.5306 2.5306 3.3524 5.0181 3.3524 4.2429 4.246 5.5348 5.6925 5.6895 4.0927 4.188 4.4182 5.2642 6.2251 6.8427 6.2203 0 5 8 8 8 8 8 8 8 8 8 8 8 8 10 15 15 16 16 17 18 19 20 21 22 23 25 14 17 19 18 20 22 23 21 25 24 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B20004400000000000000000000000000000000003C7881000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopentyl-10-[(1R)-1-methyl-2-(1-piperidyl)ethyl]phenothiazine-2-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methylbutyl)-10-[(2R)-1-(1-piperidinyl)propan-2-yl]-2-phenothiazinecarboxamide;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-methylbutyl)-10-[(2<I>R</I>)-1-piperidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methylbutyl)-10-[(2R)-1-piperidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methylbutyl)-10-[(2R)-1-piperidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isoamyl-10-[(1R)-1-methyl-2-piperidino-ethyl]phenothiazine-2-carboxamide;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H35N3OS.ClH/c1-19(2)13-14-27-26(30)21-11-12-25-23(17-21)29(22-9-5-6-10-24(22)31-25)20(3)18-28-15-7-4-8-16-28;/h5-6,9-12,17,19-20H,4,7-8,13-16,18H2,1-3H3,(H,27,30);1H/t20-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VGJGOLGXUWONHZ-VEIFNGETSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.2267616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H36ClN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCCC4.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H](CN1CCCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCCC(C)C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.2267616 32 1 1 0 0 0 0 0 2 -1