N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide

C26H36N4O4S — CID 139397274

About N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide

N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide (PubChem CID 139397274) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide.

Molecular Properties

• Compound Name: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide
• PubChem CID: 139397274
• Molecular Formula: C26H36N4O4S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide
• SMILES: Cc1noc(C)c1C1=CC(S(=O)NC2CCCC2)=c2cc(CNCCC(C)(C)O)c(=O)[nH]c2=CC1
• InChI: InChI=1S/C26H36N4O4S/c1-16-24(17(2)34-29-16)18-9-10-22-21(23(14-18)35(33)30-20-7-5-6-8-20)13-19(25(31)28-22)15-27-12-11-26(3,4)32/h10,13-14,20,27,30,32H,5-9,11-12,15H2,1-4H3,(H,28,31)
• InChIKey: UKOHVBFMSURPAU-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 120.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide?

The IUPAC name of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide (CID 139397274) is N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide.

What is the SMILES notation for N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide?

The canonical SMILES for N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide is Cc1noc(C)c1C1=CC(S(=O)NC2CCCC2)=c2cc(CNCCC(C)(C)O)c(=O)[nH]c2=CC1.

What is the InChIKey of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide?

The InChIKey is UKOHVBFMSURPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-16-24(17(2)34-29-16)18-9-10-22-21(23(14-18)35(33)30-20-7-5-6-8-20)13-19(25(31)28-22)15-27-12-11-26(3,4)32/h10,13-14,20,27,30,32H,5-9,11-12,15H2,1-4H3,(H,28,31).

What are the key properties of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide?

N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide has a molecular weight of 500.67 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3-hydroxy-3-methylbutyl)amino]methyl]-2-oxo-1,8-dihydrocyclohepta[b]pyridine-5-sulfinamide is sourced from PubChem (CID 139397274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).