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

C17H22FN3O4S — CID 129420096

IUPAC5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide
SMILESO=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O4S/c18-12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-26(14,24)25)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m0/s1
InChIKeyVRKSBVLZNJQOGJ-LZWOXQAQSA-N
MW383.45 g/mol
LogP0.85
Rot. Bonds7

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

5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide (PubChem CID 129420096) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]pentanamide
PubChem CID129420096
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide
SMILESO=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O4S/c18-12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-26(14,24)25)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m0/s1
InChIKeyVRKSBVLZNJQOGJ-LZWOXQAQSA-N
XLogP0.85
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.85
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'}

Analyze 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide with MolForge

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Related Compounds

N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926799
N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926787
6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 126576512
N-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221
tert-butyl N-[6-[5-[(3aS,4S)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 59583716
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
CID 124721352
5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide
CID 25480480
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926849
2-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]acetamide
CID 60647225
N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59583683
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766

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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]pentanamide (CID 129420096) is 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]pentanamide is O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)NCc1ccc(F)cc1.
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-[(4-fluorophenyl)methyl]pentanamide?
The InChIKey is VRKSBVLZNJQOGJ-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c18-12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-26(14,24)25)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,20,21,23)/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-[(4-fluorophenyl)methyl]pentanamide?
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide has a molecular weight of 383.45 g/mol, XLogP of 0.85, 7 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-[(4-fluorophenyl)methyl]pentanamide is sourced from PubChem (CID 129420096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).