46907733 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 12 13 11 9 10 12 11 31 32 12 14 7 8 11 22 9 23 24 10 25 26 27 28 29 30 14 15 33 16 17 19 34 20 35 19 20 21 36 37 38 39 40 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 4.0421 3.9851 4.8511 5.7172 5.6602 4.8511 3.9851 5.7172 3.9851 5.7172 4.8511 4.8511 4.3511 5.3511 3.7634 2.7688 4.1701 2.5878 2.181 3.5823 2 5.3881 3.7731 3.3745 6.3278 5.9292 3.3745 3.7731 5.9292 6.3278 5.7172 6.2541 5.7156 2.5167 4.7867 1.5644 3.8345 1.4984 1.6356 2.5016 -0.7603 4.3275 0.8275 4.3275 -0.7603 2.8274 2.3274 2.3274 1.3274 1.3274 3.8274 -0.1725 -1.7114 -1.7114 -2.5204 -2.4159 -3.434 -4.1384 -3.2249 -4.243 -4.9474 3.1374 2.9101 2.2198 2.2198 2.9101 1.4351 0.7448 0.7448 1.4351 4.9474 4.0175 -2.213 -1.8495 -3.4988 -3.1601 -4.8094 -4.583 -5.449 -5.3119 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 13 15 15 16 17 18 18 12 13 12 14 14 16 17 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C400000000000000001C000001E04100000000D00C1DA043F9193481008AC023177740002F0A971083849D80D284088882032E09911842000289002C8C8271480C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(p-tolyl)thiazol-2-yl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(4-methylphenyl)-2-thiazolyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(p-tolyl)thiazol-2-yl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3OS/c1-11-2-4-12(5-3-11)14-10-18-16(21-14)19-8-6-13(7-9-19)15(17)20/h2-5,10,13H,6-9H2,1H3,(H2,17,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSSZAQRWKDVVDT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.12488341 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.12488341 21 0 0 0 0 0 0 0 1 -1