3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide

C19H22N6O3S — CID 55493942

About 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide

3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide (PubChem CID 55493942) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
• PubChem CID: 55493942
• Molecular Formula: C19H22N6O3S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.15
• IUPAC Name: 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
• SMILES: Cn1cnnc1Sc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1
• InChI: InChI=1S/C19H22N6O3S/c1-24-12-20-23-18(24)29-14-6-4-13(5-7-14)21-15(26)8-11-25-16(27)19(22-17(25)28)9-2-3-10-19/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)(H,22,28)
• InChIKey: IRLDRVRXWPKCIE-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

The IUPAC name of 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide (CID 55493942) is 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide.

What is the SMILES notation for 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

The canonical SMILES for 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide is Cn1cnnc1Sc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1.

What is the InChIKey of 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

The InChIKey is IRLDRVRXWPKCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-24-12-20-23-18(24)29-14-6-4-13(5-7-14)21-15(26)8-11-25-16(27)19(22-17(25)28)9-2-3-10-19/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)(H,22,28).

What are the key properties of 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide has a molecular weight of 414.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide is sourced from PubChem (CID 55493942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).