6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C26H28N4O4S — CID 10323391

About 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 10323391) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 10323391
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1
• InChI: InChI=1S/C26H28N4O4S/c1-33-20-8-6-17(7-9-20)10-13-26(19-4-2-3-5-19)16-21(31)22(24(32)34-26)35-25-28-23(29-30-25)18-11-14-27-15-12-18/h6-9,11-12,14-15,19,22H,2-5,10,13,16H2,1H3,(H,28,29,30)
• InChIKey: XYNHFQCLNKKEPN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 10323391) is 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1.

What is the InChIKey of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The InChIKey is XYNHFQCLNKKEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-33-20-8-6-17(7-9-20)10-13-26(19-4-2-3-5-19)16-21(31)22(24(32)34-26)35-25-28-23(29-30-25)18-11-14-27-15-12-18/h6-9,11-12,14-15,19,22H,2-5,10,13,16H2,1H3,(H,28,29,30).

What are the key properties of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 492.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 10323391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).