3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C18H23N7O5S — CID 43046110

About 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046110) has the molecular formula C18H23N7O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 43046110
• Molecular Formula: C18H23N7O5S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.15
• IUPAC Name: 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
• SMILES: CCC1(C)NC(=O)N(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)C1=O
• InChI: InChI=1S/C18H23N7O5S/c1-3-18(2)15(28)25(16(29)20-18)23-14(27)10-31-17-22-21-13(7-6-12(19)26)24(17)9-11-5-4-8-30-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,26)(H,20,29)(H,23,27)
• InChIKey: VLPAXLHXSRRYEF-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 165.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046110) is 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is CCC1(C)NC(=O)N(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)C1=O.

What is the InChIKey of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The InChIKey is VLPAXLHXSRRYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O5S/c1-3-18(2)15(28)25(16(29)20-18)23-14(27)10-31-17-22-21-13(7-6-12(19)26)24(17)9-11-5-4-8-30-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,26)(H,20,29)(H,23,27).

What are the key properties of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 449.49 g/mol, XLogP of 0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).