5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide

C19H28N4O3S — CID 55940997

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide (PubChem CID 55940997) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 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-[(2-propan-2-yloxy-3-pyridinyl)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-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide
• PubChem CID: 55940997
• Molecular Formula: C19H28N4O3S
• Molecular Weight: 392.53 g/mol
• Exact Mass: 392.19
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide
• SMILES: CC(C)Oc1ncccc1CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C19H28N4O3S/c1-12(2)26-18-13(6-5-9-20-18)10-21-16(24)8-4-3-7-15-17-14(11-27-15)22-19(25)23-17/h5-6,9,12,14-15,17H,3-4,7-8,10-11H2,1-2H3,(H,21,24)(H2,22,23,25)/t14-,15-,17-/m0/s1
• InChIKey: XTFYIXHGENIJPN-ZOBUZTSGSA-N
• XLogP: 2.21
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(2-propan-2-yloxy-3-pyridinyl)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-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide (CID 55940997) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)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-[(2-propan-2-yloxy-3-pyridinyl)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-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide is CC(C)Oc1ncccc1CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

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-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide?

The InChIKey is XTFYIXHGENIJPN-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-12(2)26-18-13(6-5-9-20-18)10-21-16(24)8-4-3-7-15-17-14(11-27-15)22-19(25)23-17/h5-6,9,12,14-15,17H,3-4,7-8,10-11H2,1-2H3,(H,21,24)(H2,22,23,25)/t14-,15-,17-/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-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide has a molecular weight of 392.53 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 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]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pentanamide is sourced from PubChem (CID 55940997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).