methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate

C17H25N5O4S — CID 166623329

About methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate

methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate (PubChem CID 166623329) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate
• PubChem CID: 166623329
• Molecular Formula: C17H25N5O4S
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.16
• IUPAC Name: methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate
• SMILES: COC(=O)C(C)N1C(=O)N(CC(C)C)C2(CCN(c3nncs3)CC2)C1=O
• InChI: InChI=1S/C17H25N5O4S/c1-11(2)9-21-16(25)22(12(3)13(23)26-4)14(24)17(21)5-7-20(8-6-17)15-19-18-10-27-15/h10-12H,5-9H2,1-4H3
• InChIKey: PMFGUYOWCWSPQG-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 95.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.49
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate?

The IUPAC name of methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate (CID 166623329) is methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate.

What is the SMILES notation for methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate?

The canonical SMILES for methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate is COC(=O)C(C)N1C(=O)N(CC(C)C)C2(CCN(c3nncs3)CC2)C1=O.

What is the InChIKey of methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate?

The InChIKey is PMFGUYOWCWSPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-11(2)9-21-16(25)22(12(3)13(23)26-4)14(24)17(21)5-7-20(8-6-17)15-19-18-10-27-15/h10-12H,5-9H2,1-4H3.

What are the key properties of methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate?

methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate has a molecular weight of 395.49 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(2-methylpropyl)-2,4-dioxo-8-(1,3,4-thiadiazol-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]propanoate is sourced from PubChem (CID 166623329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).