47129894 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 17 16 7 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 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 16 16 17 17 18 19 18 11 14 9 10 12 11 13 15 7 8 11 20 9 21 22 10 23 24 25 26 27 28 15 29 30 14 16 17 18 31 19 32 19 33 1 1 1 1 1 1 2 1 3 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 2 5.5443 9.1279 5.5443 11.1279 7.1279 7.6279 7.6279 8.6279 8.6279 6.1279 10.1279 4.5981 4.5981 10.6279 3.732 3.732 2.866 2.866 6.8179 7.7356 7.0453 7.0453 7.7356 9.2105 8.5202 8.5202 9.2105 10.7105 10.0202 3.732 3.732 2.3291 1.366 -0.4387 0.366 1.1708 -1.366 0.366 1.232 -0.5 1.232 -0.5 0.366 0.366 0.866 -0.134 -0.5 1.366 -0.634 0.866 -0.134 0.903 1.8426 1.4441 -0.7121 -1.1106 1.4441 1.8426 -1.1106 -0.7121 0.5781 0.9766 1.986 -1.254 -0.444 8 8 8 8 8 8 8 8 8 8 2 2 4 4 13 13 14 16 17 18 11 14 11 13 14 16 17 18 19 19 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 361 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07300004400000000000000000000000001600000003C400000000000005801F000001C06000000000D0AC1562430C1B3081008B4052462440083F0A0610F3848983C3866980820A2E19391842008608000E8C8071000000A00020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14ClN3S/c15-11-1-2-13-12(9-11)17-14(19-13)10-3-6-18(7-4-10)8-5-16/h1-2,9-10H,3-4,6-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDVRCEVOCHRVTB-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 2021.05.07 291.0596963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14ClN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.0596963 19 0 0 0 0 0 0 0 1 -1