14536557 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 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 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 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28 11 12 24 6 8 9 7 13 16 24 25 52 7 10 29 30 31 11 14 12 15 32 33 34 18 19 21 35 36 17 37 22 38 39 40 41 20 24 20 42 23 43 44 45 46 47 23 48 49 26 50 51 27 53 54 28 55 56 57 58 59 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 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 10 29 3 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 4.666 8.1923 4.666 3.8 9.0641 4.666 3.8 5.5321 3.8 5.5321 5.5321 3.8 2.934 6.426 2.9061 4.666 7.3321 6.426 2.9061 7.3321 2.934 2 2 8.1962 9.9282 10.7961 11.6602 12.5282 5.203 3.1894 3.588 5.8421 6.069 5.2221 2.3234 2.7219 6.4188 2.9132 4.976 5.203 4.356 6.4188 2.9132 7.8678 3.554 2.934 2.314 1.4643 1.4643 10.3249 9.5278 9.0665 10.3995 11.1965 12.0569 11.2599 12.2203 13.0663 12.8361 -2.9827 0.0415 -0.9827 1.5173 -1.4552 0.0173 0.5173 -1.4827 -1.4827 0.5173 -2.4827 -2.4827 2.0173 -0.948 -0.948 2.0173 -1.4619 -3.0173 -3.0173 -2.5035 3.0173 -1.4619 -2.5035 -0.9585 -0.9518 -1.4485 -0.9452 -1.4418 -0.2927 0.625 -0.0653 -0.0196 0.8273 1.0543 2.125 1.4347 -0.328 -0.328 1.4804 2.3273 2.5543 -3.6373 -3.6373 -2.8156 3.0173 3.6373 3.0173 -1.1498 -2.8156 -0.4754 -0.4784 -2.0752 -1.925 -1.9219 -0.4687 -0.4718 -1.98 -1.7498 -0.9037 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 11 12 14 15 17 18 19 22 10 11 14 12 15 18 19 17 22 20 20 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 502 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 00000371E07B20004000000000000000000000000000000000003C6080000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-10-[2-[ethyl(methyl)amino]-1-methyl-ethyl]phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-10-[1-[ethyl(methyl)amino]propan-2-yl]-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-butyl-10-[1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-10-[1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-10-[1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-10-[2-[ethyl(methyl)amino]-1-methyl-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H31N3OS/c1-5-7-14-24-23(27)18-12-13-22-20(15-18)26(17(3)16-25(4)6-2)19-10-8-9-11-21(19)28-22/h8-13,15,17H,5-7,14,16H2,1-4H3,(H,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BGSISQSILZEETI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.21878379 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H31N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(C)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(C)CC 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 2021.05.07 397.21878379 28 1 0 1 0 0 0 0 1 -1