3241096 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 16 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 14 14 14 15 16 16 17 17 18 15 18 4 11 13 12 13 14 27 7 8 19 20 9 21 22 10 23 24 11 25 26 11 12 13 15 28 29 16 17 30 18 31 32 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 7.9986 4.6783 4.3211 5.2619 5.9674 2 2 2.866 2.866 3.732 3.732 4.6783 4.9889 6.2781 7.2566 7.6649 8.6593 8.8655 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 6.3815 6.2575 5.6643 7.3558 9.0749 9.4314 0.9323 -2.3203 0.984 -1.5155 0.4459 -1.0155 -2.0155 -0.5155 -2.5155 -1.0155 -2.0155 -0.7108 0.2397 1.3965 1.6027 2.5155 2.4093 1.4308 -0.4329 -1.1232 -1.9079 -2.5981 -0.0406 -0.0406 -2.9905 -2.9905 -0.0155 2.0161 1.4838 3.053 2.8693 1.1776 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 10 10 15 16 17 15 18 4 11 12 11 12 16 17 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 313 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 00000371C073300040000000000000000000000000016240000030000000000000005801E000001E04140000000C0CC5DE04B08592D00008AD03A57252008300802628106898B9AC4CDA08663AA09593941188668618A8C947BFC8A08E00000000000000000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-thenyl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N2O2S/c16-13(14-8-9-4-3-7-18-9)12-10-5-1-2-6-11(10)17-15-12/h3-4,7H,1-2,5-6,8H2,(H,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COZSSXVMJMSTQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07759887 18 0 0 0 0 0 0 0 1 -1