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

C36H44N4O4S2 — CID 143114660

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

3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide (PubChem CID 143114660) has the molecular formula C36H44N4O4S2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide
• PubChem CID: 143114660
• Molecular Formula: C36H44N4O4S2
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.28
• IUPAC Name: 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide
• SMILES: COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)CCC4CCN(CCc5ccccc5)CC4)cc3)sc2n1
• InChI: InChI=1S/C36H44N4O4S2/c1-44-33-16-15-32-35(38-33)45-36(37-32)39-34(41)31(25-28-9-5-6-10-28)29-11-13-30(14-12-29)46(42,43)24-20-27-18-22-40(23-19-27)21-17-26-7-3-2-4-8-26/h2-4,7-8,11-16,27-28,31H,5-6,9-10,17-25H2,1H3,(H,37,39,41)
• InChIKey: GKIAPEOSLKBKQW-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide?

The IUPAC name of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide (CID 143114660) is 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide?

The canonical SMILES for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)CCC4CCN(CCc5ccccc5)CC4)cc3)sc2n1.

What is the InChIKey of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide?

The InChIKey is GKIAPEOSLKBKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4S2/c1-44-33-16-15-32-35(38-33)45-36(37-32)39-34(41)31(25-28-9-5-6-10-28)29-11-13-30(14-12-29)46(42,43)24-20-27-18-22-40(23-19-27)21-17-26-7-3-2-4-8-26/h2-4,7-8,11-16,27-28,31H,5-6,9-10,17-25H2,1H3,(H,37,39,41).

What are the key properties of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide?

3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide has a molecular weight of 660.91 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[2-[1-(2-phenylethyl)piperidin-4-yl]ethylsulfonyl]phenyl]propanamide is sourced from PubChem (CID 143114660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).