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

C17H22FN3O2S — CID 40873336

IUPAC5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
SMILESCc1cc(F)ccc1NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12
InChIInChI=1S/C17H22FN3O2S/c1-10-8-11(18)6-7-12(10)19-15(22)5-3-2-4-14-16-13(9-24-14)20-17(23)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m1/s1
InChIKeyVWIJDMDKZYCIFX-IJEWVQPXSA-N
MW351.45 g/mol
LogP2.80
Rot. Bonds6

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

5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide (PubChem CID 40873336) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide.

Molecular Properties

Compound Name5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
PubChem CID40873336
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
SMILESCc1cc(F)ccc1NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12
InChIInChI=1S/C17H22FN3O2S/c1-10-8-11(18)6-7-12(10)19-15(22)5-3-2-4-14-16-13(9-24-14)20-17(23)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m1/s1
InChIKeyVWIJDMDKZYCIFX-IJEWVQPXSA-N
XLogP2.80
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.80
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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Related Compounds

5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-chloro-2-fluorophenyl)pentanamide
CID 100886693
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid
CID 119219322
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4639687
(2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
CID 142031078
N'-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanehydrazide
CID 23555860
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
CID 119219530
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
N-(1-hydroxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747045

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide?
The IUPAC name of 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide (CID 40873336) is 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide.
What is the SMILES notation for 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide?
The canonical SMILES for 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide is Cc1cc(F)ccc1NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12.
What is the InChIKey of 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide?
The InChIKey is VWIJDMDKZYCIFX-IJEWVQPXSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-10-8-11(18)6-7-12(10)19-15(22)5-3-2-4-14-16-13(9-24-14)20-17(23)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m1/s1.
What are the key properties of 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide?
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide has a molecular weight of 351.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide is sourced from PubChem (CID 40873336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).