55759351 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 42 43 44 45 46 47 48 49 17 16 16 8 7 7 7 6 6 6 6 6 6 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 2 3 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 20 13 17 15 22 14 11 12 14 13 16 29 9 10 13 30 11 31 32 12 33 34 35 36 37 38 15 39 40 17 18 19 20 41 21 42 21 43 23 44 45 24 25 26 46 27 47 28 48 28 49 29 1 1 1 1 1 2 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 1 1 2 1 1 1 2 1 2 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 41 42 43 44 45 46 47 48 49 2 5.5443 11.6279 10.6279 9.1279 5.5443 17.1279 7.1279 7.6279 7.6279 8.6279 8.6279 6.1279 10.1279 10.6279 4.5981 4.5981 3.732 3.732 2.866 2.866 12.1279 13.1279 13.6279 13.6279 14.6279 14.6279 15.1279 16.1279 6.8179 7.0453 7.7356 7.7356 7.0453 8.5202 9.2105 9.2105 8.5202 10.0453 10.7356 3.732 3.732 2.3291 11.5453 12.2356 13.3179 13.3179 14.9379 14.9379 1.799 -0.0057 -0.067 1.6651 0.799 1.6038 -0.933 0.799 -0.067 1.6651 -0.067 1.6651 0.799 0.799 -0.067 1.299 0.299 1.799 -0.201 1.299 0.299 -0.933 -0.933 -0.067 -1.799 -0.067 -1.799 -0.933 -0.933 0.2621 -0.279 -0.6776 2.2756 1.8771 -0.6776 -0.279 1.8771 2.2756 -0.279 -0.6776 2.419 -0.821 -0.011 -1.1451 -1.5436 0.4699 -2.336 0.4699 -2.336 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 16 16 17 18 19 20 23 23 24 25 26 27 13 17 13 16 17 18 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20006400000000000000000000000001600000003C608000000000005801F400001E06000000000D0AC5DE24B0C1B3081008BC0725725400A3F0A0610F3848983C38669808A0A2E19391842008608600E8C80F1080000E40020000020001008004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl]sulfanylmethyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl]thio]methyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]sulfanylmethyl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl]thio]methyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20ClN3OS2/c23-18-5-6-20-19(11-18)25-22(29-20)17-7-9-26(10-8-17)21(27)14-28-13-16-3-1-15(12-24)2-4-16/h1-6,11,17H,7-10,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IVOANVXLTHOJAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.0736323 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20ClN3OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)C(=O)CSCC4=CC=C(C=C4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)C(=O)CSCC4=CC=C(C=C4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.0736323 29 0 0 0 0 0 0 0 1 -1