67927898 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 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 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 7 8 8 8 9 9 10 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 29 29 29 30 30 30 17 18 27 6 12 39 9 15 16 27 28 56 7 8 31 9 32 33 10 34 35 14 36 11 37 38 13 40 41 13 42 43 44 45 46 47 48 17 19 18 20 21 23 22 49 25 50 24 51 24 27 26 52 53 26 54 55 29 57 58 30 59 60 61 62 63 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 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 1 1 1 1 1 1 6 3 7 8 31 3 1 9 4 7 14 36 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 4.666 8.1923 4.701 4.666 9.0641 3.8 3.8 2.899 4.666 2.6765 3.3 4.9235 4.3 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 11.6602 4.325 3.1894 3.588 2.279 2.7611 5.203 2.29 2.1179 5.1857 3.438 2.7414 5.4821 5.3101 4.8586 4.162 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 10.3995 11.1965 11.9723 12.196 11.3482 -3.328 -0.3038 1.6059 -1.328 -1.8005 1.172 0.172 1.6059 -0.328 2.5808 3.3626 2.5808 3.3626 0.172 -1.828 -1.828 -2.828 -2.828 -1.2933 -1.2933 -3.3626 -1.8072 -3.3626 -2.8488 -1.8072 -2.8488 -1.3038 -1.2972 -1.7938 -1.2905 0.8421 0.2797 -0.4106 1.6059 1.0014 -0.638 3.0656 2.3118 1.2193 3.9671 3.6317 2.3118 3.0656 3.6317 3.9671 -0.3649 0.482 0.7089 -0.6734 -0.6734 -3.9826 -3.9826 -3.1609 -1.4951 -3.1609 -2.4205 -0.8207 -0.8238 -2.2703 -2.2672 -1.8262 -0.9784 -0.7548 3 5 8 8 8 8 8 8 8 8 8 8 8 8 6 9 15 15 16 16 17 18 19 20 21 22 23 25 7 14 17 19 18 20 21 23 22 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 2019.06.18 559 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B20004000000000000000000000000000000000003C6080000580000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8082072E0D591842108609600E8C9871C88808E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(1R)-2-(azepan-2-yl)-1-methyl-ethyl]-N-propyl-phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2R)-1-(2-azepanyl)propan-2-yl]-N-propyl-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2<I>R</I>)-1-(azepan-2-yl)propan-2-yl]-<I>N</I>-propylphenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propyl-phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(1R)-2-(azepan-2-yl)-1-methyl-ethyl]-N-propyl-phenothiazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H33N3OS/c1-3-14-27-25(29)19-12-13-24-22(17-19)28(21-10-6-7-11-23(21)30-24)18(2)16-20-9-5-4-8-15-26-20/h6-7,10-13,17-18,20,26H,3-5,8-9,14-16H2,1-2H3,(H,27,29)/t18-,20?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KGDJLXSICSSMFE-QSVWIEALSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.23443386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H33N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CC4CCCCCN4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CC4CCCCCN4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.23443386 30 2 1 1 0 0 0 0 1 -1