67927899 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 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 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 12 12 13 13 13 14 15 15 16 16 17 17 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 27 27 28 28 28 29 30 30 30 11 14 26 6 8 9 7 12 13 20 26 57 7 10 31 32 33 11 15 14 18 34 35 36 19 22 37 38 23 39 40 24 16 41 21 26 20 25 28 42 27 43 21 44 45 46 47 48 49 50 51 52 53 29 54 30 55 56 29 58 59 60 61 62 63 64 65 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 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 6 3 7 10 31 3 1 17 20 25 28 42 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 4.666 8.1923 4.666 3.8 9.0641 4.666 3.8 5.5321 3.8 5.5321 5.5321 2.934 4.666 3.8 6.426 7.3321 10.7961 2.9061 6.426 9.9282 7.3321 2.934 4.666 2.9061 11.6602 8.1962 2 10.8 2 12.5282 5.203 3.1894 3.588 5.8421 6.069 5.2221 2.3234 2.7219 4.8781 5.2766 6.4188 10.2604 2.9132 6.4188 10.3249 9.5278 7.8678 3.554 2.934 2.314 5.286 4.666 4.046 2.9132 12.0569 11.2599 9.0665 1.4643 10.18 10.8024 11.42 1.4643 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 2.0173 2.0173 -2.4827 -0.948 -1.4619 -1.4485 -0.948 -3.0173 -0.9518 -2.5035 3.0173 3.0173 -3.0173 -0.9452 -0.9585 -1.4619 -2.4485 -2.5035 -1.4418 -0.2927 0.625 -0.0653 -0.0196 0.8273 1.0543 2.125 1.4347 1.4347 2.125 -0.328 -1.7606 -0.328 -3.6373 -0.4754 -0.4784 -2.8156 3.0173 3.6373 3.0173 3.0173 3.6373 3.0173 -3.6373 -0.4687 -0.4718 -2.0752 -1.1498 -2.4509 -3.0685 -2.4461 -2.8156 -1.98 -1.7498 -0.9037 3 8 8 8 8 8 8 8 8 5 8 8 8 8 6 8 8 9 9 11 14 15 16 17 18 19 24 27 10 11 15 14 18 19 24 16 21 28 27 21 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 541 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 9 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-[2-(diethylamino)-1-methyl-ethyl]-N-[(2R)-2-methylbutyl]phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(diethylamino)propan-2-yl]-N-[(2R)-2-methylbutyl]-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(diethylamino)propan-2-yl]-<I>N</I>-[(2<I>R</I>)-2-methylbutyl]phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(diethylamino)propan-2-yl]-N-[(2R)-2-methylbutyl]phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(diethylamino)propan-2-yl]-N-[(2R)-2-methylbutyl]phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[2-(diethylamino)-1-methyl-ethyl]-N-[(2R)-2-methylbutyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H35N3OS/c1-6-18(4)16-26-25(29)20-13-14-24-22(15-20)28(19(5)17-27(7-2)8-3)21-11-9-10-12-23(21)30-24/h9-15,18-19H,6-8,16-17H2,1-5H3,(H,26,29)/t18-,19?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JTXJKPJXTIDAIO-MRTLOADZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.25008392 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H35N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@H](C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)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 2021.05.07 425.25008392 30 2 1 1 0 0 0 0 1 -1