2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C38H36N12S2 — CID 158329938

IUPAC2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1.c1nc(-c2n[nH]c3c2CCC3)n2nc(C3CCCCC3)sc12
InChIInChI=1S/C22H17N7S.C16H19N5S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18;1-2-5-10(6-3-1)16-20-21-13(22-16)9-17-15(21)14-11-7-4-8-12(11)18-19-14/h1-13,20H,(H3,23,24,25,26);9-10H,1-8H2,(H,18,19)
InChIKeyGPWLZOHJGCUTJN-UHFFFAOYSA-N
MW724.92 g/mol
LogP7.95
Rot. Bonds5

About 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 158329938) has the molecular formula C38H36N12S2 and a molecular weight of 724.92 g/mol. Its IUPAC name is 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID158329938
Molecular FormulaC38H36N12S2
Molecular Weight724.92 g/mol
Exact Mass724.26
IUPAC Name2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1.c1nc(-c2n[nH]c3c2CCC3)n2nc(C3CCCCC3)sc12
InChIInChI=1S/C22H17N7S.C16H19N5S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18;1-2-5-10(6-3-1)16-20-21-13(22-16)9-17-15(21)14-11-7-4-8-12(11)18-19-14/h1-13,20H,(H3,23,24,25,26);9-10H,1-8H2,(H,18,19)
InChIKeyGPWLZOHJGCUTJN-UHFFFAOYSA-N
XLogP7.95
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.92
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine with MolForge

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Related Compounds

1-methyl-3-(4-propan-2-ylphenyl)pyrazole;4-methyl-5-(4-propan-2-ylphenyl)-1H-pyrazole;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-thiadiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-methyl-3-(4-propan-2-ylphenyl)-1,2,4-triazole;1-methyl-4-(4-propan-2-ylphenyl)triazole;1-methyl-5-(4-propan-2-ylphenyl)triazole;2-methyl-4-(4-propan-2-ylphenyl)triazole;2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3-thiazole
CID 161222423
1-methyl-3-(4-propan-2-ylphenyl)pyrazole;4-methyl-5-(4-propan-2-ylphenyl)-1H-pyrazole;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-thiadiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-methyl-3-(4-propan-2-ylphenyl)-1,2,4-triazole;1-methyl-5-(4-propan-2-ylphenyl)triazole;2-methyl-4-(4-propan-2-ylphenyl)triazole;2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3-thiazole
CID 161838084
6-{3-[5-(1H-Tetrazol-5-yl)-thiophen-2-yl]-1H-pyrazol-4-yl}-3-thiazol-2-yl-imidazo[1,2-a]pyridine dihydrochloride
CID 22031102
2-[6-[5-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
CID 22031103
6-{3-[5-(1H-Tetrazol-5-yl)-thiophen-2-yl]-1-trityl-1H-pyrazol-4-yl}-3-thiazol-2-yl-imidazo[1,2-a]pyridine
CID 22031727
4-Phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
CID 59500346
6-[(2-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]imidazo[2,1-b][1,3,4]thiadiazole;6-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]imidazo[2,1-b][1,3]thiazole
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CID 89794829
6-[2-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole;6-[2-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-indazole;6-[2-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]quinoxaline
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6-[2-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole;6-[2-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-indazole;6-[2-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]quinoxaline
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2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole
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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 158329938) is 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1.c1nc(-c2n[nH]c3c2CCC3)n2nc(C3CCCCC3)sc12.
What is the InChIKey of 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is GPWLZOHJGCUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7S.C16H19N5S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18;1-2-5-10(6-3-1)16-20-21-13(22-16)9-17-15(21)14-11-7-4-8-12(11)18-19-14/h1-13,20H,(H3,23,24,25,26);9-10H,1-8H2,(H,18,19).
What are the key properties of 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 724.92 g/mol, XLogP of 7.95, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)imidazo[5,1-b][1,3,4]thiadiazole;4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 158329938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).