645982 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 16 8 7 7 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 2 3 3 3 4 4 5 6 6 7 7 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 8 11 9 8 9 13 5 8 11 18 19 20 21 10 14 15 12 16 17 22 23 24 18 25 19 26 20 27 21 28 29 30 31 32 1 1 2 1 1 1 1 2 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 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 4.0421 5.1646 3.7634 5.3511 5.6602 2.4067 4.8511 4.3511 4.1701 3.5823 4.8511 4.8511 2.7688 3.989 2.5878 3.9851 5.7172 3.4013 2 3.9851 5.7172 2.704 2.1522 2.8336 4.6056 2.3356 3.4482 6.2541 3.6534 1.3834 3.4482 6.2541 -0.8087 1.9694 0.9514 0.1424 -0.8087 4.292 -4.3965 0.1424 1.8649 2.6739 -1.3965 -2.3965 0.8468 3.5875 2.5694 -2.8965 -2.8965 4.3965 3.3784 -3.8965 -3.8965 1.4634 0.782 0.2302 3.6523 2.003 -2.5865 -2.5865 4.9629 3.3136 -4.2065 -4.2065 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 6 7 7 10 10 12 12 14 15 16 17 8 11 5 8 11 18 19 20 21 14 15 16 17 18 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 357 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0004000000000000000000000000001600000002C580000000000000001F800001E04080000000C00C1DA043F9093081008AE02317774009280A27502381DD8213864D88820F2E09D91842108608B02C8C9861400000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-<I>N</I>-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N5OS/c1-19(13(20)11-4-8-16-9-5-11)14-18-17-12(21-14)10-2-6-15-7-3-10/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XBYYLXMYCPVALY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.06843116 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11N5OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=NN=C(S1)C2=CC=NC=C2)C(=O)C3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=NN=C(S1)C2=CC=NC=C2)C(=O)C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.06843116 21 0 0 0 0 0 0 0 1 -1