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

C30H30N6O3S — CID 20747618

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide (PubChem CID 20747618) has the molecular formula C30H30N6O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide
• PubChem CID: 20747618
• Molecular Formula: C30H30N6O3S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.21
• IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide
• SMILES: [C-]#[N+]Cc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
• InChI: InChI=1S/C30H30N6O3S/c1-7-27-33-28-18(2)14-19(3)32-29(28)36(27)17-22-12-13-24(23(15-22)16-31-6)25-10-8-9-11-26(25)40(37,38)35-30-20(4)21(5)34-39-30/h8-15,35H,7,16-17H2,1-5H3
• InChIKey: BGTLZVUAWHKRBW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide (CID 20747618) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide.

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

The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide is [C-]#[N+]Cc1cc(Cn2c(CC)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-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide?

The InChIKey is BGTLZVUAWHKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S/c1-7-27-33-28-18(2)14-19(3)32-29(28)36(27)17-22-12-13-24(23(15-22)16-31-6)25-10-8-9-11-26(25)40(37,38)35-30-20(4)21(5)34-39-30/h8-15,35H,7,16-17H2,1-5H3.

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide has a molecular weight of 554.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(isocyanomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 20747618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).