N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N7O4S — CID 42335146

About N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42335146) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 42335146
• Molecular Formula: C21H27N7O4S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(N2CCCC2)n1Cc1ccco1)NN1C(=O)NC2(CCCCC2)C1=O
• InChI: InChI=1S/C21H27N7O4S/c29-16(25-28-17(30)21(22-19(28)31)8-2-1-3-9-21)14-33-20-24-23-18(26-10-4-5-11-26)27(20)13-15-7-6-12-32-15/h6-7,12H,1-5,8-11,13-14H2,(H,22,31)(H,25,29)
• InChIKey: TYGYLIBEDXUKED-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 125.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
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 N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42335146) is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(N2CCCC2)n1Cc1ccco1)NN1C(=O)NC2(CCCCC2)C1=O.

What is the InChIKey of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is TYGYLIBEDXUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c29-16(25-28-17(30)21(22-19(28)31)8-2-1-3-9-21)14-33-20-24-23-18(26-10-4-5-11-26)27(20)13-15-7-6-12-32-15/h6-7,12H,1-5,8-11,13-14H2,(H,22,31)(H,25,29).

What are the key properties of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42335146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).