60159183 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 16 8 7 7 7 7 7 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 3 3 3 4 4 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 17 18 18 19 19 20 17 20 13 11 12 13 5 6 15 16 7 16 9 10 21 22 11 23 24 12 25 26 27 28 29 30 14 15 31 32 33 34 17 18 19 35 20 36 37 1 1 2 1 1 1 1 1 1 2 2 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 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 3.5827 7.1702 6.3041 4.5721 4.4676 3.6585 2.9894 6.3041 5.4381 7.1702 5.4381 7.1702 6.3041 5.4381 5.4381 3.4894 3.0827 2.1045 2 2.9136 6.7027 5.9056 5.2261 4.8275 7.7808 7.3822 4.8275 5.2261 7.3822 7.7808 5.2261 4.8275 5.6502 6.0487 1.6438 1.4631 3.0424 -3.6194 0.8626 2.3626 -0.6374 -1.632 -0.2307 -0.9738 4.3626 3.8626 3.8626 2.8626 2.8626 1.3626 0.8626 -0.1374 -1.8399 -2.7534 -2.9613 -3.9558 -4.3626 4.8375 4.8375 4.4452 3.7549 3.7549 4.4452 2.9702 2.28 2.28 2.9702 1.4452 0.7549 -0.72 -0.0298 -2.5465 -4.2658 -4.969 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 7 17 18 19 17 20 5 6 16 7 16 18 19 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E073A0004000000000000000000000000001624000002C000000000000000001E000001E04080000000800C5D304B11187000008AE00237230009300822088105C88392804980820AAA0D111840000608E00A888061000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-piperidyl)-3-[5-(2-thienyl)tetrazol-2-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-piperidinyl)-3-(5-thiophen-2-yl-2-tetrazolyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-piperidin-1-yl-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-piperidin-1-yl-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-piperidin-1-yl-3-(5-thiophen-2-yl-1,2,3,4-tetrazol-2-yl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-piperidino-3-[5-(2-thienyl)tetrazol-2-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N5OS/c19-12(17-7-2-1-3-8-17)6-9-18-15-13(14-16-18)11-5-4-10-20-11/h4-5,10H,1-3,6-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BVBOQMQOBZKJTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.11538136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C(=O)CCN2N=C(N=N2)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C(=O)CCN2N=C(N=N2)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.11538136 20 0 0 0 0 0 0 0 1 -1