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

C18H22Cl2FN3O2S — CID 55936103

IUPAC5-[(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
SMILESCC(NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2FN3O2S/c1-9(10-6-13(21)12(20)7-11(10)19)22-16(25)5-3-2-4-15-17-14(8-27-15)23-18(26)24-17/h6-7,9,14-15,17H,2-5,8H2,1H3,(H,22,25)(H2,23,24,26)/t9?,14-,15-,17-/m0/s1
InChIKeyDBQGTHTVTKQXGC-JLQGLVGYSA-N
MW434.36 g/mol
LogP4.04
Rot. Bonds7

About 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

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 (PubChem CID 55936103) has the molecular formula C18H22Cl2FN3O2S and a molecular weight of 434.36 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-[1-(2,4-dichloro-5-fluorophenyl)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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide
PubChem CID55936103
Molecular FormulaC18H22Cl2FN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.08
IUPAC Name5-[(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
SMILESCC(NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2FN3O2S/c1-9(10-6-13(21)12(20)7-11(10)19)22-16(25)5-3-2-4-15-17-14(8-27-15)23-18(26)24-17/h6-7,9,14-15,17H,2-5,8H2,1H3,(H,22,25)(H2,23,24,26)/t9?,14-,15-,17-/m0/s1
InChIKeyDBQGTHTVTKQXGC-JLQGLVGYSA-N
XLogP4.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.04
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-(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
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
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
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)pentanamide
CID 146474503
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
(2,3,4,5,6-pentafluorophenyl) 3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
CID 59814055
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
(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
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871

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-[1-(2,4-dichloro-5-fluorophenyl)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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide (CID 55936103) is 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.
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-[1-(2,4-dichloro-5-fluorophenyl)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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide is CC(NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1cc(F)c(Cl)cc1Cl.
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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide?
The InChIKey is DBQGTHTVTKQXGC-JLQGLVGYSA-N. The full InChI is InChI=1S/C18H22Cl2FN3O2S/c1-9(10-6-13(21)12(20)7-11(10)19)22-16(25)5-3-2-4-15-17-14(8-27-15)23-18(26)24-17/h6-7,9,14-15,17H,2-5,8H2,1H3,(H,22,25)(H2,23,24,26)/t9?,14-,15-,17-/m0/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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide?
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 has a molecular weight of 434.36 g/mol, XLogP of 4.04, 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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]pentanamide is sourced from PubChem (CID 55936103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).