5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide

C13H22N4O3S — CID 131724269

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide (PubChem CID 131724269) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide
• PubChem CID: 131724269
• Molecular Formula: C13H22N4O3S
• Molecular Weight: 314.41 g/mol
• Exact Mass: 314.14
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide
• SMILES: CNCC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
• InChI: InChI=1S/C13H22N4O3S/c1-15-5-9(18)7(12(14)19)3-2-4-10-11-8(6-21-10)16-13(20)17-11/h7-8,10-11,15H,2-6H2,1H3,(H2,14,19)(H2,16,17,20)/t7?,8-,10-,11-/m0/s1
• InChIKey: INMFUNAVPJKPPH-QHSNHLGFSA-N
• XLogP: -0.79
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.41
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide (CID 131724269) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide is CNCC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide?

The InChIKey is INMFUNAVPJKPPH-QHSNHLGFSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-15-5-9(18)7(12(14)19)3-2-4-10-11-8(6-21-10)16-13(20)17-11/h7-8,10-11,15H,2-6H2,1H3,(H2,14,19)(H2,16,17,20)/t7?,8-,10-,11-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide has a molecular weight of 314.41 g/mol, XLogP of -0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide is sourced from PubChem (CID 131724269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).