67927929 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 19 20 20 20 21 22 22 23 23 25 25 25 26 26 27 28 28 28 29 29 29 11 12 24 6 8 9 7 14 17 23 24 55 7 10 30 31 32 11 13 12 16 33 34 35 18 22 15 36 25 37 38 21 24 26 39 40 41 42 21 43 20 28 29 44 23 45 46 47 27 48 49 50 51 52 53 27 54 56 57 58 59 60 61 62 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 6 3 7 10 30 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 4.666 8.1923 4.666 3.8 9.0641 4.666 3.8 5.5321 3.8 5.5321 5.5321 3.8 6.426 2.934 7.3321 2.9061 4.666 6.426 11.6602 10.7961 7.3321 2.9061 9.9282 8.1962 2.934 2 2 12.5282 11.6564 5.203 3.1894 3.588 5.8421 6.069 5.2221 6.4188 2.3234 2.7219 2.9132 4.976 5.203 4.356 6.4188 12.196 10.3995 11.1965 7.8678 2.9132 10.3249 9.5278 3.554 2.934 2.314 1.4643 9.0665 1.4643 12.2203 13.0663 12.8361 12.2764 11.654 11.0364 -2.9827 0.0415 -0.9827 1.5173 -1.4552 0.0173 0.5173 -1.4827 -1.4827 0.5173 -2.4827 -2.4827 -0.948 2.0173 -1.4619 -0.948 2.0173 -3.0173 -0.9452 -1.4485 -2.5035 -3.0173 -0.9518 -0.9585 3.0173 -1.4619 -2.5035 -1.4418 0.0548 -0.2927 0.625 -0.0653 -0.0196 0.8273 1.0543 -0.328 2.125 1.4347 -0.328 1.4804 2.3273 2.5543 -3.6373 -0.6331 -1.925 -1.9219 -2.8156 -3.6373 -0.4754 -0.4784 3.0173 3.6373 3.0173 -1.1498 -2.0752 -2.8156 -1.98 -1.7498 -0.9037 0.0572 0.6748 0.0524 5 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 11 12 13 15 16 18 22 26 10 11 13 12 16 18 22 15 21 26 21 27 27 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 1 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 00000371F07B20004000000000000000000000000000000000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H33N3OS/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)/t18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QOUSNWOCMAZWFB-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.23443386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H33N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.6 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 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 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 2021.05.07 411.23443386 29 1 1 0 0 0 0 0 1 -1