67927928 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 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 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 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 20 21 21 21 22 23 23 24 24 26 26 26 27 27 28 29 29 29 30 30 30 64 12 13 25 7 9 10 8 15 18 24 25 56 8 11 31 32 33 12 14 13 17 34 35 36 19 23 16 37 26 38 39 22 25 27 40 41 42 43 22 44 21 29 30 45 24 46 47 48 28 49 50 51 52 53 54 28 55 57 58 59 60 61 62 63 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 4 8 11 31 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 5.301 3.2018 6.728 3.2018 2.3358 7.5998 3.2018 2.3358 4.0678 2.3358 4.0678 4.0678 2.3358 4.9617 1.4697 5.8678 1.4418 3.2018 4.9617 10.196 9.3319 5.8678 1.4418 8.4639 6.7319 1.4697 0.5357 0.5357 11.0639 10.1921 3.7387 1.7252 2.1237 4.3778 4.6047 3.7578 4.9546 0.8591 1.2577 1.449 3.5118 3.7387 2.8918 4.9546 10.7317 8.9352 9.7322 6.4035 1.449 8.8606 8.0636 2.0897 1.4697 0.8497 0 7.6022 0 10.756 11.602 11.3718 10.8121 10.1897 9.5721 6.301 0 3.1882 6.2123 5.1882 7.6882 4.7157 6.1882 6.6882 4.6882 4.6882 6.6882 3.6882 3.6882 5.2228 8.1882 4.709 5.2228 8.1882 3.1535 5.2257 4.7224 3.6674 3.1535 5.219 5.2123 9.1882 4.709 3.6674 4.729 6.2257 5.8782 6.7959 6.1056 6.1513 6.9982 7.2251 5.8428 8.2959 7.6056 5.8428 7.6513 8.4982 8.7251 2.5336 5.5378 4.2459 4.249 3.3553 2.5336 5.6955 5.6924 9.1882 9.8082 9.1882 5.0211 4.0957 3.3553 4.1909 4.4211 5.2672 6.2281 6.8457 6.2233 0 5 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 10 10 12 13 14 16 17 19 23 27 11 12 14 13 17 19 23 16 22 27 22 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 528 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B20004400000000000000000000000000000000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]-N-isopentyl-phenothiazine-2-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)-2-phenothiazinecarboxamide;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2<I>R</I>)-1-[ethyl(methyl)amino]propan-2-yl]-<I>N</I>-(3-methylbutyl)phenothiazine-2-carboxamide;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]-N-isoamyl-phenothiazine-2-carboxamide;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H33N3OS.ClH/c1-6-26(5)16-18(4)27-20-9-7-8-10-22(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3;/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,25,28);1H/t18-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXCSILKKWZGECE-GMUIIQOCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.2111116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H34ClN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C)C[C@@H](C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)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 2021.05.07 447.2111116 30 1 1 0 0 0 0 0 2 -1