70789785 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 16 16 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 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 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 21 22 23 23 23 24 24 24 25 25 25 27 3 4 6 15 27 28 26 12 13 22 28 26 28 55 10 11 14 29 12 30 31 13 32 33 34 35 36 37 38 39 40 16 17 18 41 19 42 20 43 20 44 22 23 24 25 45 27 26 46 47 48 49 50 51 52 53 54 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 3 2.5 4 2 2.6865 3 3.809 4.0878 3 3.866 2.134 3.866 2.134 3 3 2.134 3.866 2.134 3.866 3 3.8621 3 4.2688 4.4499 2.8676 3.681 2.191 3.5 3.5369 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 3.62 3 2.38 1.597 4.403 1.597 4.403 4.4787 4.7828 4.6995 3.9483 4.8143 4.9515 2.8028 2.251 2.9324 1.6013 4.7044 2.8965 -2.6424 2.8965 2.8965 -4.4694 3.8965 -1.6913 -3.4514 5.8965 5.3965 5.3965 4.3965 4.3965 6.8965 1.8965 1.3965 1.3965 0.3965 0.3965 -0.1035 -6.0875 -1.1035 -5.1739 -6.8965 -6.192 -4.3649 -1.6913 -2.6424 6.2065 5.2888 5.9791 5.9791 5.2888 3.8139 4.5042 4.5042 3.8139 6.8965 7.5165 6.8965 1.7065 1.7065 0.0865 0.0865 -6.0227 -5.5206 -4.7279 -7.2609 -7.3981 -6.5321 -5.5754 -6.2568 -6.8086 -1.4997 -3.3866 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 15 15 16 17 18 19 22 27 28 22 28 16 17 18 19 20 20 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-yl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazolyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-<I>N</I>-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N3O3S2/c1-14(2)12-19(24)22-20-21-18(13-27-20)16-4-6-17(7-5-16)28(25,26)23-10-8-15(3)9-11-23/h4-7,13-15H,8-12H2,1-3H3,(H,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IGODCVBPJDWKCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14938408 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14938408 28 0 0 0 0 0 0 0 1 -1