55781645 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 16 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 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 2 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 28 28 28 28 30 30 30 31 31 31 3 4 7 16 16 19 15 29 12 14 15 17 41 27 29 53 11 12 15 32 13 33 34 35 36 14 37 38 39 40 18 20 42 43 21 44 21 24 22 23 45 25 46 26 47 48 49 50 27 51 27 52 29 30 54 55 31 56 57 58 59 60 2 2 1 1 1 1 2 2 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 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 12 15 32 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 60 6.3301 5.5211 7.3301 5.3301 3.732 2 6.3301 4.5981 3.732 5.4641 6.3301 5.4641 7.1962 7.1962 4.5981 6.3301 3.732 7.1391 5.8301 3.732 6.8301 2.866 4.5981 5.2423 2.866 4.5981 3.732 2.866 2.866 2 2 5.4641 6.7287 5.9316 4.8535 5.252 7.8067 7.4082 7.4082 7.8067 5.135 3.1215 3.52 7.7288 7.1946 2.3291 5.135 4.7408 4.8779 5.7439 2.3291 5.135 4.269 3.4766 3.0781 1.3894 1.788 2.62 2 1.38 -4.0761 -5.6639 -4.0761 -4.0761 -1.5761 4.4239 -3.0761 -0.0761 4.4239 -1.5761 -1.0761 -2.5761 -1.5761 -2.5761 -1.0761 -5.0761 0.4239 -5.6639 -6.6149 1.4239 -6.6149 1.9239 1.9239 -7.4239 2.9239 2.9239 3.4239 5.9239 4.9239 6.4239 7.4239 -0.9561 -0.6011 -0.6011 -2.4684 -3.1587 -1.6837 -0.9935 -3.1587 -2.4684 0.2339 0.5316 -0.1587 -5.4723 -7.1165 1.6139 1.6139 -7.0595 -7.9255 -7.7884 3.2339 3.2339 4.7339 5.8163 6.5065 6.5316 5.8413 7.4239 8.0439 7.4239 8 8 3 8 8 8 8 8 8 8 8 8 2 2 10 16 18 19 20 20 22 23 25 26 16 19 15 18 21 21 22 23 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001200000003C400000000000000001C000001E04104000000D08C1D80432C182C0000A8C0225525070C30190210A1048889908648808203AE0D191842008609600E8C8071881000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(butanoylamino)phenyl]methyl]-1-[(5-methyl-2-thienyl)sulfonyl]piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-methyl-2-thiophenyl)sulfonyl]-N-[[4-(1-oxobutylamino)phenyl]methyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(butanoylamino)phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(butanoylamino)phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(butanoylamino)phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonyl-piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-butyramidobenzyl)-1-[(5-methyl-2-thienyl)sulfonyl]nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29N3O4S2/c1-3-5-20(26)24-19-10-8-17(9-11-19)14-23-22(27)18-6-4-13-25(15-18)31(28,29)21-12-7-16(2)30-21/h7-12,18H,3-6,13-15H2,1-2H3,(H,23,27)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKSHUEBBOFDWOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.15994876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H29N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=CC=C(C=C1)CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=CC=C(C=C1)CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.15994876 31 1 0 1 0 0 0 0 1 -1