55950783 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 66 16 8 8 8 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 1 1 4 -1 8 1 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 24 25 26 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 24 29 14 15 8 8 12 13 15 14 16 19 23 10 11 14 32 12 33 34 13 35 36 37 38 39 40 17 18 41 42 21 22 20 43 44 45 46 47 28 48 49 23 50 25 51 24 25 53 27 30 31 52 29 54 55 56 57 58 59 60 61 62 63 64 65 66 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 66 5.4641 8.0622 9.7942 8.0622 6.3301 8.9282 9.7942 7.1962 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 8.9282 9.7942 8.0622 10.6603 10.6603 10.6603 8.0622 7.1962 7.1962 6.3301 6.3301 2.866 3.732 11.5263 4.5981 2 2.866 9.4651 7.4516 7.8501 10.0063 10.4048 7.8501 7.4516 10.4048 10.0063 9.1836 9.5822 11.2708 10.8723 10.9703 11.1972 10.3503 10.0497 10.4482 8.5991 7.1962 2.866 5.7932 4.1306 3.3335 11.2163 12.0632 11.8363 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 4 -2.5 2.5 5.5 5.5 1 -2.5 5 -1 -0.5 -0.5 0.5 0.5 -2 2 -3.5 2.5 -4 -2 -5 3.5 2 4 3.5 2.5 3.5 4 -5.5 3.5 4 2.5 -1.31 -0.3923 -1.0826 -1.0826 -0.3923 1.0826 0.3923 0.3923 1.0826 -3.3923 -4.0826 -4.1077 -3.4174 -2.5369 -1.69 -1.4631 -4.8923 -5.5826 3.81 1.38 4.12 2.19 4.475 4.475 -6.0369 -5.81 -4.9631 3.025 3.025 4.5369 4.31 3.4631 2.5 1.88 2.5 8 8 8 8 8 8 17 17 21 22 23 24 21 22 23 25 24 25 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371F07B38004000000000000000000000000000000000003C4000000000000000010000001E04040000000D08C5D804B2C183104008890225525300820000240A1028881D0864CA082032A09591842108608600A8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-1-(4-isopentylsulfanyl-3-nitro-benzoyl)-N-methyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-N-methyl-1-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-butyl-<I>N</I>-methyl-1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-N-methyl-1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-N-methyl-1-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-1-[4-(isoamylthio)-3-nitro-benzoyl]-N-methyl-isonipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H35N3O4S/c1-5-6-12-24(4)22(27)18-9-13-25(14-10-18)23(28)19-7-8-21(20(16-19)26(29)30)31-15-11-17(2)3/h7-8,16-18H,5-6,9-15H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KELTVWBIODGDTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.23482778 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H35N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN(C)C(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN(C)C(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.23482778 31 0 0 0 0 0 0 0 1 -1