52542776 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 17 16 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 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 19 12 16 8 9 10 12 15 6 7 12 21 8 22 23 9 24 25 26 27 28 29 11 30 31 13 14 32 33 34 35 36 37 38 16 17 18 19 39 20 40 20 41 1 1 1 1 1 1 2 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 1 1 2 1 2 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 2 5.5443 9.1279 5.5443 7.1279 7.6279 7.6279 8.6279 8.6279 10.1279 10.6279 6.1279 11.6279 10.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 6.8179 7.0453 7.7356 7.7356 7.0453 8.5202 9.2105 9.2105 8.5202 10.7105 10.0202 10.0079 11.6279 12.2479 11.6279 9.591 9.8179 10.6648 3.732 3.732 2.3291 1.366 -0.4387 0.366 1.1708 0.366 -0.5 1.232 -0.5 1.232 0.366 -0.5 0.366 -0.5 -1.366 0.866 -0.134 1.366 -0.634 0.866 -0.134 0.903 -0.7121 -1.1106 1.8426 1.4441 -1.1106 -0.7121 1.4441 1.8426 0.5781 0.9766 -0.5 -1.12 -0.5 0.12 -1.056 -1.903 -1.676 1.986 -1.254 -0.444 8 8 8 8 8 8 8 8 8 8 2 2 4 4 15 15 16 17 18 19 12 16 12 15 16 17 18 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B00004400000000000000000000000001600000003C400000000000005801F000001C06000000000D0AC1562432C1B3081008A4012462440083F0A0610F3848983C3866980820A2E19391842008608000E8C8071000000A00020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(1-isobutyl-4-piperidyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[1-(2-methylpropyl)-4-piperidinyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(1-isobutyl-4-piperidyl)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H21ClN2S/c1-11(2)10-19-7-5-12(6-8-19)16-18-14-9-13(17)3-4-15(14)20-16/h3-4,9,11-12H,5-8,10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXVWSODFRCTCQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.1113975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H21ClN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CN1CCC(CC1)C2=NC3=C(S2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CN1CCC(CC1)C2=NC3=C(S2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.1113975 20 0 0 0 0 0 0 0 1 -1