tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate

C26H34ClN5O5S — CID 22484977

About tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate

tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate (PubChem CID 22484977) has the molecular formula C26H34ClN5O5S and a molecular weight of 564.11 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
• PubChem CID: 22484977
• Molecular Formula: C26H34ClN5O5S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.20
• IUPAC Name: tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
• SMILES: CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3Cl)c2n1
• InChI: InChI=1S/C26H34ClN5O5S/c1-7-8-9-14-38(35,36)30-24(33)22-13-12-21-23(29-22)32(17(2)28-21)16-18-10-11-19(15-20(18)27)31(6)25(34)37-26(3,4)5/h10-13,15H,7-9,14,16H2,1-6H3,(H,30,33)
• InChIKey: QZTIVQYGOJTPPS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate (CID 22484977) is tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3Cl)c2n1.

What is the InChIKey of tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate?

The InChIKey is QZTIVQYGOJTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O5S/c1-7-8-9-14-38(35,36)30-24(33)22-13-12-21-23(29-22)32(17(2)28-21)16-18-10-11-19(15-20(18)27)31(6)25(34)37-26(3,4)5/h10-13,15H,7-9,14,16H2,1-6H3,(H,30,33).

What are the key properties of tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate?

tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate has a molecular weight of 564.11 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 22484977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).