2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole

C28H19N5S — CID 46184036

IUPAC2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCc1c(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)sc2nc3ccccc3n12
InChIInChI=1S/C28H19N5S/c1-18-26(34-28-30-22-14-8-9-15-23(22)32(18)28)21-16-17-29-27-24(21)25(19-10-4-2-5-11-19)31-33(27)20-12-6-3-7-13-20/h2-17H,1H3
InChIKeyCDRZGRRUUVNWQD-UHFFFAOYSA-N
MW457.56 g/mol
LogP6.93
Rot. Bonds3

About 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole

2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 46184036) has the molecular formula C28H19N5S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID46184036
Molecular FormulaC28H19N5S
Molecular Weight457.56 g/mol
Exact Mass457.14
IUPAC Name2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCc1c(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)sc2nc3ccccc3n12
InChIInChI=1S/C28H19N5S/c1-18-26(34-28-30-22-14-8-9-15-23(22)32(18)28)21-16-17-29-27-24(21)25(19-10-4-2-5-11-19)31-33(27)20-12-6-3-7-13-20/h2-17H,1H3
InChIKeyCDRZGRRUUVNWQD-UHFFFAOYSA-N
XLogP6.93
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
1-[(6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]-1H-benzimidazole
CID 848757
3-(Benzimidazol-1-ylmethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234059
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
6-((2-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylthio)methyl)imidazo[2,1-b]thiazole
CID 54582525
2-methyl-5-((1-methyl-4-phenyl-1H-imidazol-2-yl)methylthio)-[1,2,4]triazolo[1,5-c]quinazoline
CID 54584475
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
CID 89657803
N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 89657806
gamma-Secretase modulator 13
CID 89657810
N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-amine
CID 89657814

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole (CID 46184036) is 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole is Cc1c(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)sc2nc3ccccc3n12.
What is the InChIKey of 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is CDRZGRRUUVNWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5S/c1-18-26(34-28-30-22-14-8-9-15-23(22)32(18)28)21-16-17-29-27-24(21)25(19-10-4-2-5-11-19)31-33(27)20-12-6-3-7-13-20/h2-17H,1H3.
What are the key properties of 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 457.56 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylpyrazolo[3,4-b]pyridin-4-yl)-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 46184036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).