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

C17H19BrF3N3O4S — CID 124736839

IUPAC5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide
SMILESO=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H19BrF3N3O4S/c18-11-6-5-9(7-10(11)17(19,20)21)22-14(25)4-2-1-3-13-15-12(8-29(13,27)28)23-16(26)24-15/h5-7,12-13,15H,1-4,8H2,(H,22,25)(H2,23,24,26)/t12-,13+,15-/m0/s1
InChIKeyPDUBPLWHUAFYKU-GUTXKFCHSA-N
MW498.32 g/mol
LogP2.81
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-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide

5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide (PubChem CID 124736839) has the molecular formula C17H19BrF3N3O4S and a molecular weight of 498.32 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-bromo-3-(trifluoromethyl)phenyl]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-bromo-3-(trifluoromethyl)phenyl]pentanamide
PubChem CID124736839
Molecular FormulaC17H19BrF3N3O4S
Molecular Weight498.32 g/mol
Exact Mass497.02
IUPAC Name5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide
SMILESO=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H19BrF3N3O4S/c18-11-6-5-9(7-10(11)17(19,20)21)22-14(25)4-2-1-3-13-15-12(8-29(13,27)28)23-16(26)24-15/h5-7,12-13,15H,1-4,8H2,(H,22,25)(H2,23,24,26)/t12-,13+,15-/m0/s1
InChIKeyPDUBPLWHUAFYKU-GUTXKFCHSA-N
XLogP2.81
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 52.81
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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Related Compounds

N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926787
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
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-[(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
N-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
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-[(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
(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 4182223
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
CID 18228282
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007

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-bromo-3-(trifluoromethyl)phenyl]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-bromo-3-(trifluoromethyl)phenyl]pentanamide (CID 124736839) is 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]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-bromo-3-(trifluoromethyl)phenyl]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-bromo-3-(trifluoromethyl)phenyl]pentanamide is O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1.
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-bromo-3-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is PDUBPLWHUAFYKU-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H19BrF3N3O4S/c18-11-6-5-9(7-10(11)17(19,20)21)22-14(25)4-2-1-3-13-15-12(8-29(13,27)28)23-16(26)24-15/h5-7,12-13,15H,1-4,8H2,(H,22,25)(H2,23,24,26)/t12-,13+,15-/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-bromo-3-(trifluoromethyl)phenyl]pentanamide?
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 498.32 g/mol, XLogP of 2.81, 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-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 124736839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).