1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide

C104H91N21O5S — CID 159729794

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
SMILESCC(=O)c1ccc(C2N=C(c3cccc(C)n3)N(c3ccc4c(c3)OCO4)N2)cc1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2=NCC=C2c2ccnc(OCc3cn(C)cn3)c2)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1
InChIInChI=1S/C25H19N5S.C23H20N4O3.C21H21N5.C20H19N5O.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-14-4-3-5-19(24-14)23-25-22(17-8-6-16(7-9-17)15(2)28)26-27(23)18-10-11-20-21(12-18)30-13-29-20;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-14-4-3-5-18(24-14)20-17(7-9-22-20)15-6-8-21-19(10-15)26-12-16-11-25(2)13-23-16;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);3-12,22,26H,13H2,1-2H3;5-12H,1-4H3,(H,25,26);3-8,10-11,13H,9,12H2,1-2H3;2-10H,1H3
InChIKeyNBCCEBFNMUBNSQ-UHFFFAOYSA-N
MW1747.08 g/mol
LogP20.89
Rot. Bonds16

About 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide

1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide (PubChem CID 159729794) has the molecular formula C104H91N21O5S and a molecular weight of 1747.08 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
PubChem CID159729794
Molecular FormulaC104H91N21O5S
Molecular Weight1747.08 g/mol
Exact Mass1745.72
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
SMILESCC(=O)c1ccc(C2N=C(c3cccc(C)n3)N(c3ccc4c(c3)OCO4)N2)cc1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2=NCC=C2c2ccnc(OCc3cn(C)cn3)c2)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1
InChIInChI=1S/C25H19N5S.C23H20N4O3.C21H21N5.C20H19N5O.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-14-4-3-5-19(24-14)23-25-22(17-8-6-16(7-9-17)15(2)28)26-27(23)18-10-11-20-21(12-18)30-13-29-20;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-14-4-3-5-18(24-14)20-17(7-9-22-20)15-6-8-21-19(10-15)26-12-16-11-25(2)13-23-16;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);3-12,22,26H,13H2,1-2H3;5-12H,1-4H3,(H,25,26);3-8,10-11,13H,9,12H2,1-2H3;2-10H,1H3
InChIKeyNBCCEBFNMUBNSQ-UHFFFAOYSA-N
XLogP20.89
TPSA303.14 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.08
LogP ≤ 520.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-(2-ethoxyphenyl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-isoquinolin-5-yl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;pyrazol-1-yl-[4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
CID 157135685
2-propan-2-yl-5H-chromeno[2,3-b]pyridine;2-propan-2-yl-7,8-dihydro-6H-cyclopenta[g]quinoline;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;9-propan-2-yl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;5-propan-2-yl-6,7,8,9-tetrahydro-3H-benzo[e]benzimidazole;6-propan-2-yl-6,7,8,9-tetrahydrobenzo[e][1,3]benzoxazole;8-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;9-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;7-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazole;2-propan-2-yl-6,7,8,9-tetrahydro-3H-cyclopenta[c]quinoline;2-propan-2-yl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazole;8-propan-2-yl-1,2,3,4-tetrahydrodibenzofuran
CID 157285800
1-benzyl-5-methylimidazole;1,4-dimethylpiperidine;ethane;2-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;1-methylbenzotriazole;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;6-methyl-2,3-dihydro-1-benzofuran;2-methyl-2,3-dihydrofuro[2,3-b]pyridine;2-methylfuran;tris(3-methylfuran);2-methylimidazo[1,2-a]pyridine;2-methyl-1H-imidazole;4-methylmorpholine;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;3-methyloxolane;2-methyl-5-phenylfuran;2-methylpyrazine;2-methylquinoxaline;5-methyl-1,2,4-thiadiazole;pyrazine;pyridazine;pyridine;pyrimidine
CID 157366026
2-anilino-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide;3-tert-butyl-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-phenylpyrazole-5-carboxamide;2-tert-butyl-5-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-3-carboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 157450591
N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-(2-chlorophenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-(3-methoxyphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-(1-methylindazol-5-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,3,4-thiadiazol-2-amine;3-(1-methylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-pyrazin-2-ylimidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-(4-pyrazol-1-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
CID 157493619
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline
CID 157520197
4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
CID 157786345
tert-butyl 7-[[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-tert-butyl-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-methylpyrazole-5-carboxamide;2-(2,6-difluorophenyl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]acetamide;2,6-difluoro-N-[5-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-3-ium-2-yl)-1H-pyrazol-4-yl]-2-(4-fluorophenyl)-5-methyltriazole-4-carboxamide;3-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-N-phenylpyrazine-2,3-dicarboxamide;methane
CID 157838716
methane;2-propan-2-yl-5H-chromeno[2,3-b]pyridine;2-propan-2-yl-7,8-dihydro-6H-cyclopenta[g]quinoline;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;9-propan-2-yl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;5-propan-2-yl-6,7,8,9-tetrahydro-3H-benzo[e]benzimidazole;6-propan-2-yl-6,7,8,9-tetrahydrobenzo[e][1,3]benzoxazole;9-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;7-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazole;2-propan-2-yl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazole;8-propan-2-yl-1,2,3,4-tetrahydrodibenzofuran;8-propan-2-yl-1,5,7,8-tetrahydropyrano[3,4-f]indole;2-propan-2-yl-6,7,8,9-tetrahydro-3H-pyrrolo[2,3-c]quinoline
CID 157954815
methane;2-propan-2-yl-5H-chromeno[2,3-b]pyridine;2-propan-2-yl-7,8-dihydro-6H-cyclopenta[g]quinoline;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;9-propan-2-yl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;6-propan-2-yl-6,7,8,9-tetrahydro-3H-benzo[e]benzimidazole;6-propan-2-yl-6,7,8,9-tetrahydrobenzo[e][1,3]benzoxazole;8-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;9-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;7-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazole;2-propan-2-yl-6,7,8,9-tetrahydro-3H-cyclopenta[c]quinoline;2-propan-2-yl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazole;8-propan-2-yl-1,2,3,4-tetrahydrodibenzofuran
CID 158210908
N-(1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-(3-benzylphenyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-phenyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-pyridin-2-yl-1H-indazole-3-carboxamide
CID 158443316
2-anilino-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]pyridine-3-carboxamide;3-tert-butyl-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-phenylpyrazole-5-carboxamide;5-tert-butyl-2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-tert-butyl-5-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-3-carboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;2-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,3-benzoxazole-7-carboxamide
CID 158757078

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide (CID 159729794) is 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide is CC(=O)c1ccc(C2N=C(c3cccc(C)n3)N(c3ccc4c(c3)OCO4)N2)cc1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2=NCC=C2c2ccnc(OCc3cn(C)cn3)c2)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?
The InChIKey is NBCCEBFNMUBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5S.C23H20N4O3.C21H21N5.C20H19N5O.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-14-4-3-5-19(24-14)23-25-22(17-8-6-16(7-9-17)15(2)28)26-27(23)18-10-11-20-21(12-18)30-13-29-20;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-14-4-3-5-18(24-14)20-17(7-9-22-20)15-6-8-21-19(10-15)26-12-16-11-25(2)13-23-16;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);3-12,22,26H,13H2,1-2H3;5-12H,1-4H3,(H,25,26);3-8,10-11,13H,9,12H2,1-2H3;2-10H,1H3.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?
1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide has a molecular weight of 1747.08 g/mol, XLogP of 20.89, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-2H-pyrrol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide is sourced from PubChem (CID 159729794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).