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

C26H35ClN4O5S — CID 91044755

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (PubChem CID 91044755) has the molecular formula C26H35ClN4O5S and a molecular weight of 551.11 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• PubChem CID: 91044755
• Molecular Formula: C26H35ClN4O5S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.20
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C26H35ClN4O5S/c1-30(2)15-22-28-29-25(31(22)3)37-23-19(32)14-26(36-24(23)33,17-8-6-7-9-17)11-10-16-12-18(27)21(35-5)13-20(16)34-4/h12-13,17,23H,6-11,14-15H2,1-5H3
• InChIKey: DPESQPYJJAXLGL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (CID 91044755) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is DPESQPYJJAXLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O5S/c1-30(2)15-22-28-29-25(31(22)3)37-23-19(32)14-26(36-24(23)33,17-8-6-7-9-17)11-10-16-12-18(27)21(35-5)13-20(16)34-4/h12-13,17,23H,6-11,14-15H2,1-5H3.

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)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 551.11 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)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 91044755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).