2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

C28H30N4O4S2 — CID 11563014

IUPAC2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccccc4)cc3)sc2n1
InChIInChI=1S/C28H30N4O4S2/c1-36-25-16-15-24-27(31-25)37-28(30-24)32-26(33)23(17-19-7-5-6-8-19)21-11-13-22(14-12-21)38(34,35)29-18-20-9-3-2-4-10-20/h2-4,9-16,19,23,29H,5-8,17-18H2,1H3,(H,30,32,33)
InChIKeyQFFDCWUPOSBJMS-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.48
Rot. Bonds10

About 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (PubChem CID 11563014) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
PubChem CID11563014
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Name2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccccc4)cc3)sc2n1
InChIInChI=1S/C28H30N4O4S2/c1-36-25-16-15-24-27(31-25)37-28(30-24)32-26(33)23(17-19-7-5-6-8-19)21-11-13-22(14-12-21)38(34,35)29-18-20-9-3-2-4-10-20/h2-4,9-16,19,23,29H,5-8,17-18H2,1H3,(H,30,32,33)
InChIKeyQFFDCWUPOSBJMS-UHFFFAOYSA-N
XLogP5.48
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
The IUPAC name of 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (CID 11563014) is 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.
What is the SMILES notation for 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
The canonical SMILES for 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccccc4)cc3)sc2n1.
What is the InChIKey of 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
The InChIKey is QFFDCWUPOSBJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-36-25-16-15-24-27(31-25)37-28(30-24)32-26(33)23(17-19-7-5-6-8-19)21-11-13-22(14-12-21)38(34,35)29-18-20-9-3-2-4-10-20/h2-4,9-16,19,23,29H,5-8,17-18H2,1H3,(H,30,32,33).
What are the key properties of 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide has a molecular weight of 550.71 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is sourced from PubChem (CID 11563014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).