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

C21H31N7O5S — CID 16604039

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

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16604039) has the molecular formula C21H31N7O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16604039
• Molecular Formula: C21H31N7O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.21
• IUPAC Name: N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(N2CCOCC2)n1CC1CCCO1)NN1C(=O)NC2(CCCCC2)C1=O
• InChI: InChI=1S/C21H31N7O5S/c29-16(25-28-17(30)21(22-19(28)31)6-2-1-3-7-21)14-34-20-24-23-18(26-8-11-32-12-9-26)27(20)13-15-5-4-10-33-15/h15H,1-14H2,(H,22,31)(H,25,29)
• InChIKey: QBPUNDMUPCWWFW-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16604039) is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(N2CCOCC2)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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QBPUNDMUPCWWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O5S/c29-16(25-28-17(30)21(22-19(28)31)6-2-1-3-7-21)14-34-20-24-23-18(26-8-11-32-12-9-26)27(20)13-15-5-4-10-33-15/h15H,1-14H2,(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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).