5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide

C25H34N6O4S — CID 146315798

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide (PubChem CID 146315798) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 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]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide
• PubChem CID: 146315798
• Molecular Formula: C25H34N6O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.24
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(-n2cc(COC3CCCCO3)nn2)cc1
• InChI: InChI=1S/C25H34N6O4S/c32-22(6-2-1-5-21-24-20(16-36-21)27-25(33)28-24)26-13-17-8-10-19(11-9-17)31-14-18(29-30-31)15-35-23-7-3-4-12-34-23/h8-11,14,20-21,23-24H,1-7,12-13,15-16H2,(H,26,32)(H2,27,28,33)/t20-,21-,23?,24-/m0/s1
• InChIKey: KMEHOVVJQSYPFQ-BZKVFWFBSA-N
• XLogP: 2.65
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide (CID 146315798) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]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]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(-n2cc(COC3CCCCO3)nn2)cc1.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide?

The InChIKey is KMEHOVVJQSYPFQ-BZKVFWFBSA-N. The full InChI is InChI=1S/C25H34N6O4S/c32-22(6-2-1-5-21-24-20(16-36-21)27-25(33)28-24)26-13-17-8-10-19(11-9-17)31-14-18(29-30-31)15-35-23-7-3-4-12-34-23/h8-11,14,20-21,23-24H,1-7,12-13,15-16H2,(H,26,32)(H2,27,28,33)/t20-,21-,23?,24-/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]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide has a molecular weight of 514.65 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide is sourced from PubChem (CID 146315798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).