5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide

C17H23N3O4S — CID 129419906

IUPAC5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
SMILESCc1ccccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O
InChIInChI=1S/C17H23N3O4S/c1-11-6-2-3-7-12(11)18-15(21)9-5-4-8-14-16-13(10-25(14,23)24)19-17(22)20-16/h2-3,6-7,13-14,16H,4-5,8-10H2,1H3,(H,18,21)(H2,19,20,22)/t13-,14+,16-/m0/s1
InChIKeyKNYPLWLJSYSBAC-LZWOXQAQSA-N
MW365.46 g/mol
LogP1.34
Rot. Bonds6

About 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide

5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide (PubChem CID 129419906) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide.

Molecular Properties

Compound Name5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
PubChem CID129419906
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
SMILESCc1ccccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O
InChIInChI=1S/C17H23N3O4S/c1-11-6-2-3-7-12(11)18-15(21)9-5-4-8-14-16-13(10-25(14,23)24)19-17(22)20-16/h2-3,6-7,13-14,16H,4-5,8-10H2,1H3,(H,18,21)(H2,19,20,22)/t13-,14+,16-/m0/s1
InChIKeyKNYPLWLJSYSBAC-LZWOXQAQSA-N
XLogP1.34
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide?
The IUPAC name of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide (CID 129419906) is 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide.
What is the SMILES notation for 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide?
The canonical SMILES for 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide is Cc1ccccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O.
What is the InChIKey of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide?
The InChIKey is KNYPLWLJSYSBAC-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-11-6-2-3-7-12(11)18-15(21)9-5-4-8-14-16-13(10-25(14,23)24)19-17(22)20-16/h2-3,6-7,13-14,16H,4-5,8-10H2,1H3,(H,18,21)(H2,19,20,22)/t13-,14+,16-/m0/s1.
What are the key properties of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide?
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide has a molecular weight of 365.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide is sourced from PubChem (CID 129419906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).