4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile

C18H15BrN4O2S — CID 129075440

IUPAC4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
SMILESCc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCC#N
InChIInChI=1S/C18H15BrN4O2S/c1-11-17-13(4-6-21-11)23(7-3-2-5-20)18(22-17)26-16-9-15-14(8-12(16)19)24-10-25-15/h4,6,8-9H,2-3,7,10H2,1H3
InChIKeyQJFYOBUQQUMGLE-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.69
Rot. Bonds5

About 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile

4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile (PubChem CID 129075440) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
PubChem CID129075440
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC Name4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
SMILESCc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCC#N
InChIInChI=1S/C18H15BrN4O2S/c1-11-17-13(4-6-21-11)23(7-3-2-5-20)18(22-17)26-16-9-15-14(8-12(16)19)24-10-25-15/h4,6,8-9H,2-3,7,10H2,1H3
InChIKeyQJFYOBUQQUMGLE-UHFFFAOYSA-N
XLogP4.69
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile (CID 129075440) is 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile is Cc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCC#N.
What is the InChIKey of 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
The InChIKey is QJFYOBUQQUMGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c1-11-17-13(4-6-21-11)23(7-3-2-5-20)18(22-17)26-16-9-15-14(8-12(16)19)24-10-25-15/h4,6,8-9H,2-3,7,10H2,1H3.
What are the key properties of 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile has a molecular weight of 431.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 129075440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).