51111339 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 17 16 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 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 19 12 16 9 10 11 12 15 21 7 8 12 22 9 23 24 10 25 26 27 28 29 30 13 31 32 14 33 34 21 35 36 16 17 18 19 37 20 38 20 39 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 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 2 5.5443 9.1279 5.5443 12.6279 7.1279 7.6279 7.6279 8.6279 8.6279 10.1279 6.1279 10.6279 11.6279 4.5981 4.5981 3.732 3.732 2.866 2.866 12.1279 6.8179 7.7356 7.0453 7.0453 7.7356 9.2105 8.5202 8.5202 9.2105 10.7105 10.0202 10.0453 10.7356 12.2105 11.5202 3.732 3.732 2.3291 1.799 -0.0057 0.799 1.6038 -1.799 0.799 1.6651 -0.067 1.6651 -0.067 0.799 0.799 -0.067 -0.067 1.299 0.299 1.799 -0.201 1.299 0.299 -0.933 0.2621 2.2756 1.8771 -0.279 -0.6776 1.8771 2.2756 -0.6776 -0.279 1.0111 1.4096 -0.279 -0.6776 0.1451 0.5436 2.419 -0.821 -0.011 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004400000000000000000000000001600000003C400000000000005801F000001C06000000000D0AC1562430C1B3081008B4052462440083F0A0610F3848983C38669808A0A2E19391842008608000E8C80F1000000A00020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H18ClN3S/c17-13-3-4-15-14(11-13)19-16(21-15)12-5-9-20(10-6-12)8-2-1-7-18/h3-4,11-12H,1-2,5-6,8-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAXWTMMWPMSYBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.0909965 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H18ClN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#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 2021.05.07 319.0909965 21 0 0 0 0 0 0 0 1 -1