11717831 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 16 8 8 7 7 7 7 7 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 2 2 3 4 4 5 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 26 26 26 22 26 12 13 27 22 23 23 39 40 24 25 27 43 44 10 11 12 28 11 29 30 31 32 33 34 14 15 17 35 18 36 17 18 19 37 38 20 21 22 24 23 25 27 41 42 1 1 1 1 2 1 2 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 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 33 34 35 36 37 38 39 40 41 42 43 44 6.3301 4.5981 8.0622 4.5981 2.866 7.1962 2 7.1962 5.4641 5.9641 4.9641 5.4641 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 5.4641 3.732 5.4641 3.732 6.3301 2.866 6.3301 7.1962 6.063 6.5467 6.0718 4.8564 4.3815 5.6762 6.0747 3.1951 6.001 3.1951 6.001 2.866 2.3291 5.7196 6.1181 7.7331 6.6592 -2.778 3.222 -3.778 -2.778 -2.778 -0.278 -0.278 -5.278 4.722 5.588 5.588 3.722 2.222 1.722 1.722 0.222 0.722 0.722 -0.778 -1.278 -1.278 -2.278 -2.278 -0.778 -0.778 -3.778 -4.278 4.5615 5.376 6.1986 6.1986 5.376 3.1394 3.8296 2.032 2.032 0.412 0.412 -3.398 -2.468 -3.6704 -4.3606 -5.588 -5.588 8 8 8 8 8 8 8 8 8 8 8 8 4 4 13 13 14 15 16 16 19 19 20 21 22 23 14 15 17 18 17 18 20 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 629 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000018000000000000003C400000000000000001C000001E04100000000D04A5DA02B1B792481408B80623727400A2D829612830089830264C988CA662E4B19B863828E4D013E8E82F90C0F00EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridyl]sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridyl]thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTYHZMAZUWOXNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.11029598 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.11029598 27 0 0 0 0 0 0 0 1 -1