29859236 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 16 16 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 14 15 15 15 16 17 17 18 18 19 11 13 16 19 14 12 13 13 14 30 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 12 15 16 31 32 17 18 33 19 34 35 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 2 1 1 1 1 2 1 1 2 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 5.1328 8.3268 6.729 5.1408 6.7204 2 2.4294 2.4384 3.4032 3.4144 4.1881 4.1931 5.7204 7.2247 8.2247 8.729 9.7241 9.9368 9.0733 1.5133 1.5172 2.4263 1.8242 1.8346 2.4415 3.886 3.1314 3.1482 3.901 7.0277 8.8063 8.114 10.1366 10.5045 9.0116 1.8949 -1.5396 -0.634 0.2854 1.098 1.0745 1.9776 0.1757 2.205 -0.042 1.5854 0.5854 1.093 0.2345 0.2395 -0.624 -0.7236 -1.7007 -2.205 1.4586 0.6855 2.5976 2.1126 0.0347 -0.4443 2.594 2.7622 -0.6019 -0.4261 1.6365 0.4545 0.8495 -0.2608 -1.95 -2.8219 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 11 16 17 18 11 13 16 19 12 13 12 17 18 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0732000600000000000000000000000000162400000000000000600000000B1E000001E0410000000080885D600B19192C81008AC012572740003F0A961083949981D304088882032E09D1184000028910268C8271888000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)-2-(2-thienyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)-2-thiophen-2-ylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(5,6,7,8-tetrahydro-4<I>H</I>-cyclohepta[d][1,3]thiazol-2-yl)-2-thiophen-2-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-2-thiophen-2-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-2-thiophen-2-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)-2-(2-thienyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2OS2/c17-13(9-10-5-4-8-18-10)16-14-15-11-6-2-1-3-7-12(11)19-14/h4-5,8H,1-3,6-7,9H2,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMOIVHYOQSGTIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.07040549 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(CC1)SC(=N2)NC(=O)CC3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(CC1)SC(=N2)NC(=O)CC3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.07040549 19 0 0 0 0 0 0 0 1 -1