2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one

C26H26ClN3O5S — CID 58762442

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762442) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one
• PubChem CID: 58762442
• Molecular Formula: C26H26ClN3O5S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4ccncc4)o3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C26H26ClN3O5S/c1-33-21-7-6-16(14-19(21)27)8-11-26(18-4-2-3-5-18)15-20(31)22(24(32)35-26)36-25-30-29-23(34-25)17-9-12-28-13-10-17/h6-7,9-10,12-14,18,31H,2-5,8,11,15H2,1H3
• InChIKey: HHBCUBWFVHMMIN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one?

The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one (CID 58762442) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one.

What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one?

The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4ccncc4)o3)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one?

The InChIKey is HHBCUBWFVHMMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-33-21-7-6-16(14-19(21)27)8-11-26(18-4-2-3-5-18)15-20(31)22(24(32)35-26)36-25-30-29-23(34-25)17-9-12-28-13-10-17/h6-7,9-10,12-14,18,31H,2-5,8,11,15H2,1H3.

What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one?

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 528.03 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).