52534969 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 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 3 1 1 2 2 3 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 20 21 20 12 16 7 8 11 22 12 15 19 9 10 12 23 9 24 25 10 26 27 28 29 30 31 13 32 33 14 34 35 19 36 37 16 17 18 20 38 21 39 21 40 1 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 40 2 5.5443 9.1279 5.5443 13.458 7.1279 8.6279 8.6279 7.6279 7.6279 9.9939 6.1279 10.86 11.726 4.5981 4.5981 3.732 3.732 12.592 2.866 2.866 9.6648 6.8179 9.2105 8.5202 8.5202 9.2105 7.7356 7.0453 7.0453 7.7356 9.5954 10.3925 11.2585 10.4614 11.3275 12.1245 3.732 3.732 2.3291 1 -0.8047 0 0.8047 0.5 -0 0.866 -0.866 0.866 -0.866 -0.5 -0 0 -0.5 0.5 -0.5 1 -1 0 0.5 -0.5 0.31 -0.5369 1.0781 1.4766 -1.4766 -1.0781 1.4766 1.0781 -1.0781 -1.4766 -0.9749 -0.9749 0.4749 0.4749 -0.9749 -0.9749 1.62 -1.62 -0.81 8 8 8 8 8 8 8 8 8 8 2 2 4 4 15 15 16 17 18 20 12 16 12 15 16 17 18 20 21 21 1 Compound Canonicalized 5 2011.04.04 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 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004400000000000000000000000001600000003C400000000000005801F000001C06100000000D0AC1562430C1B3C81008B4052462440083F0A0610F384898BC38669808A0A2E19391842008609000E8C80F1000000A00020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]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-piperidin-1-iumyl]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-ium-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-ium-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-ium-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)piperidin-1-ium-1-yl]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/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAXWTMMWPMSYBJ-UHFFFAOYSA-O 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 2021.05.07 320.0988215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19ClN3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[NH+](CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[NH+](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 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.0988215 21 0 0 0 0 0 0 0 1 -1