2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

C34H38N6O5S — CID 170353612

About 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 170353612) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 170353612
• Molecular Formula: C34H38N6O5S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.26
• IUPAC Name: 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• SMILES: CCCc1nc2ccc(CC#N)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C34H38N6O5S/c1-6-10-32-37-30-16-14-27(17-18-35)36-34(30)39(32)20-25-13-15-28(26(19-25)21-44-7-2)29-11-8-9-12-31(29)46(41,42)40(22-43-5)33-23(3)24(4)45-38-33/h8-9,11-16,19H,6-7,10,17,20-22H2,1-5H3
• InChIKey: FWHPKYZPWIPWFP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 136.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 170353612) is 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCCc1nc2ccc(CC#N)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is FWHPKYZPWIPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S/c1-6-10-32-37-30-16-14-27(17-18-35)36-34(30)39(32)20-25-13-15-28(26(19-25)21-44-7-2)29-11-8-9-12-31(29)46(41,42)40(22-43-5)33-23(3)24(4)45-38-33/h8-9,11-16,19H,6-7,10,17,20-22H2,1-5H3.

What are the key properties of 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 642.78 g/mol, XLogP of 6.11, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 170353612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).