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

C25H33ClN4O4S — CID 91336776

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (PubChem CID 91336776) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• PubChem CID: 91336776
• Molecular Formula: C25H33ClN4O4S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.19
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H33ClN4O4S/c1-29(2)15-21-27-28-24(30(21)3)35-22-19(31)14-25(34-23(22)32,17-7-5-6-8-17)12-11-16-9-10-20(33-4)18(26)13-16/h9-10,13,17,22H,5-8,11-12,14-15H2,1-4H3
• InChIKey: TXPPCTJLRNNBCX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (CID 91336776) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is TXPPCTJLRNNBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4S/c1-29(2)15-21-27-28-24(30(21)3)35-22-19(31)14-25(34-23(22)32,17-7-5-6-8-17)12-11-16-9-10-20(33-4)18(26)13-16/h9-10,13,17,22H,5-8,11-12,14-15H2,1-4H3.

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione has a molecular weight of 521.08 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91336776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).