2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C28H33N5O2S — CID 46752232

About 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 46752232) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 46752232
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1CCCN1C(=O)c1cccc(C)c1
• InChI: InChI=1S/C28H33N5O2S/c1-5-15-33-26(24-10-7-16-32(24)27(35)22-9-6-8-20(4)17-22)30-31-28(33)36-18-25(34)29-23-13-11-21(12-14-23)19(2)3/h5-6,8-9,11-14,17,19,24H,1,7,10,15-16,18H2,2-4H3,(H,29,34)
• InChIKey: JGFTWZGZSPLSID-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 46752232) is 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1CCCN1C(=O)c1cccc(C)c1.

What is the InChIKey of 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is JGFTWZGZSPLSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-5-15-33-26(24-10-7-16-32(24)27(35)22-9-6-8-20(4)17-22)30-31-28(33)36-18-25(34)29-23-13-11-21(12-14-23)19(2)3/h5-6,8-9,11-14,17,19,24H,1,7,10,15-16,18H2,2-4H3,(H,29,34).

What are the key properties of 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 503.67 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46752232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).