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

C17H23N3O2S — CID 34318677

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccccc1
InChIInChI=1S/C17H23N3O2S/c21-15(18-10-12-6-2-1-3-7-12)9-5-4-8-14-16-13(11-23-14)19-17(22)20-16/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
InChIKeyLDXZRRQKXWEUAR-DZKIICNBSA-N
MW333.46 g/mol
LogP2.03
Rot. Bonds7

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide (PubChem CID 34318677) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 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-benzylpentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide
PubChem CID34318677
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccccc1
InChIInChI=1S/C17H23N3O2S/c21-15(18-10-12-6-2-1-3-7-12)9-5-4-8-14-16-13(11-23-14)19-17(22)20-16/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
InChIKeyLDXZRRQKXWEUAR-DZKIICNBSA-N
XLogP2.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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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-benzylpentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide (CID 34318677) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide.
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-benzylpentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccccc1.
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-benzylpentanamide?
The InChIKey is LDXZRRQKXWEUAR-DZKIICNBSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-15(18-10-12-6-2-1-3-7-12)9-5-4-8-14-16-13(11-23-14)19-17(22)20-16/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/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-benzylpentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-benzylpentanamide has a molecular weight of 333.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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-benzylpentanamide is sourced from PubChem (CID 34318677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).