N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide

C30H31N5O4S — CID 20747520

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 20747520) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 20747520
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
• SMILES: CC(=O)Cc1cc(Cn2c(C)nc3c(C)cc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
• InChI: InChI=1S/C30H31N5O4S/c1-17-13-18(2)31-29-28(17)32-22(6)35(29)16-23-11-12-25(24(15-23)14-19(3)36)26-9-7-8-10-27(26)40(37,38)34-30-20(4)21(5)33-39-30/h7-13,15,34H,14,16H2,1-6H3
• InChIKey: VLOSPAWTKWKYFY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide (CID 20747520) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide is CC(=O)Cc1cc(Cn2c(C)nc3c(C)cc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C.

What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?

The InChIKey is VLOSPAWTKWKYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-17-13-18(2)31-29-28(17)32-22(6)35(29)16-23-11-12-25(24(15-23)14-19(3)36)26-9-7-8-10-27(26)40(37,38)34-30-20(4)21(5)33-39-30/h7-13,15,34H,14,16H2,1-6H3.

What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 557.68 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-oxopropyl)-4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 20747520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).