N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H27N7O3S — CID 40792762

About N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40792762) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 40792762
• Molecular Formula: C21H27N7O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)C1=O
• InChI: InChI=1S/C21H27N7O3S/c1-3-21(2)17(30)28(19(31)22-21)25-16(29)14-32-20-24-23-18(26-12-8-5-9-13-26)27(20)15-10-6-4-7-11-15/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H,22,31)(H,25,29)/t21-/m0/s1
• InChIKey: HMKLBONFGARLEX-NRFANRHFSA-N
• XLogP: 2.10
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
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 N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40792762) is N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)C1=O.

What is the InChIKey of N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is HMKLBONFGARLEX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-3-21(2)17(30)28(19(31)22-21)25-16(29)14-32-20-24-23-18(26-12-8-5-9-13-26)27(20)15-10-6-4-7-11-15/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H,22,31)(H,25,29)/t21-/m0/s1.

What are the key properties of N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40792762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).