N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide

C19H27N5O2S — CID 134026162

About N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide

N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide (PubChem CID 134026162) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
• PubChem CID: 134026162
• Molecular Formula: C19H27N5O2S
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.19
• IUPAC Name: N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
• SMILES: C=C(C)CN(CC)C(=O)CSc1nnc(N2CCCC2)n1Cc1ccco1
• InChI: InChI=1S/C19H27N5O2S/c1-4-22(12-15(2)3)17(25)14-27-19-21-20-18(23-9-5-6-10-23)24(19)13-16-8-7-11-26-16/h7-8,11H,2,4-6,9-10,12-14H2,1,3H3
• InChIKey: GDBSCERWBLADLS-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 67.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide?

The IUPAC name of N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide (CID 134026162) is N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide.

What is the SMILES notation for N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide?

The canonical SMILES for N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)CSc1nnc(N2CCCC2)n1Cc1ccco1.

What is the InChIKey of N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide?

The InChIKey is GDBSCERWBLADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-4-22(12-15(2)3)17(25)14-27-19-21-20-18(23-9-5-6-10-23)24(19)13-16-8-7-11-26-16/h7-8,11H,2,4-6,9-10,12-14H2,1,3H3.

What are the key properties of N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide?

N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 389.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 134026162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).