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

C18H24BrN3O2S — CID 34400975

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide
SMILESC[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O2S/c1-11(12-6-8-13(19)9-7-12)20-16(23)5-3-2-4-15-17-14(10-25-15)21-18(24)22-17/h6-9,11,14-15,17H,2-5,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-,14+,15+,17+/m1/s1
InChIKeyGPYQJZYJZUYYAT-ZUFFMMDNSA-N
MW426.38 g/mol
LogP3.35
Rot. Bonds7

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide (PubChem CID 34400975) has the molecular formula C18H24BrN3O2S and a molecular weight of 426.38 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-[(1R)-1-(4-bromophenyl)ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide
PubChem CID34400975
Molecular FormulaC18H24BrN3O2S
Molecular Weight426.38 g/mol
Exact Mass425.08
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide
SMILESC[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O2S/c1-11(12-6-8-13(19)9-7-12)20-16(23)5-3-2-4-15-17-14(10-25-15)21-18(24)22-17/h6-9,11,14-15,17H,2-5,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-,14+,15+,17+/m1/s1
InChIKeyGPYQJZYJZUYYAT-ZUFFMMDNSA-N
XLogP3.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.35
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'}

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-1-(3-chlorophenyl)ethyl]pentanamide
CID 34399985
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
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
(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
CID 119364194
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide
CID 55936103
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide
CID 11824579
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoic acid
CID 90687858
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid
CID 87391042
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
CID 119254495

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-[(1R)-1-(4-bromophenyl)ethyl]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-[(1R)-1-(4-bromophenyl)ethyl]pentanamide (CID 34400975) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]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-[(1R)-1-(4-bromophenyl)ethyl]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-[(1R)-1-(4-bromophenyl)ethyl]pentanamide is C[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(Br)cc1.
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-[(1R)-1-(4-bromophenyl)ethyl]pentanamide?
The InChIKey is GPYQJZYJZUYYAT-ZUFFMMDNSA-N. The full InChI is InChI=1S/C18H24BrN3O2S/c1-11(12-6-8-13(19)9-7-12)20-16(23)5-3-2-4-15-17-14(10-25-15)21-18(24)22-17/h6-9,11,14-15,17H,2-5,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-,14+,15+,17+/m1/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-[(1R)-1-(4-bromophenyl)ethyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide has a molecular weight of 426.38 g/mol, XLogP of 3.35, 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-[(1R)-1-(4-bromophenyl)ethyl]pentanamide is sourced from PubChem (CID 34400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).