4501383 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 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 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 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 19 20 20 20 21 22 22 22 23 23 23 26 3 4 6 13 25 26 24 9 10 24 25 48 21 25 11 27 28 12 29 30 12 31 32 33 34 14 15 17 35 18 36 17 18 21 37 38 20 22 23 39 24 40 41 26 42 43 44 45 46 47 49 2 2 1 1 1 1 2 1 1 1 1 1 1 2 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 1 1 1 2 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 3 2.5 4 2 2.6865 3 4.0878 3.809 3.809 2.191 3.5 2.5 3 3.866 2.134 3 3.866 2.134 3.8621 4.2688 3 4.4499 2.8676 3.681 3.5 2.191 4.119 4.3754 1.6246 1.881 4.1064 3.4352 2.5648 1.8936 4.403 1.597 4.403 1.597 3.6099 4.7828 4.6995 3.9483 4.8143 4.9515 2.8028 2.251 2.9324 4.7044 1.6013 3.6271 -1.9118 3.6271 3.6271 -3.7389 4.6271 -2.7208 -0.9607 5.2149 5.2149 6.1659 6.1659 2.6271 2.1271 2.1271 0.6271 1.1271 1.1271 -5.3569 -4.4434 -0.3729 -6.1659 -5.4614 -3.6343 -1.9118 -0.9607 4.6779 5.467 5.467 4.6779 6.2948 6.7825 6.7825 6.2948 2.4371 2.4371 0.8171 0.8171 -5.9233 -4.79 -3.9974 -6.5303 -6.6675 -5.8015 -4.8448 -5.5262 -6.078 -2.656 -0.7691 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 13 14 15 16 16 21 25 26 21 25 14 15 17 18 17 18 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000600000000000000000000000000162C0000030000000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-<I>N</I>-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23N3O3S2/c1-13(2)11-17(22)20-18-19-16(12-25-18)14-5-7-15(8-6-14)26(23,24)21-9-3-4-10-21/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QSVJYNDULURKEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.11808395 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23N3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.11808395 26 0 0 0 0 0 0 0 1 -1