(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

C20H22F5N3O4S — CID 59814055

IUPAC(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
SMILESCC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C20H22F5N3O4S/c1-8(6-12(30)32-19-16(24)14(22)13(21)15(23)17(19)25)26-11(29)5-3-2-4-10-18-9(7-33-10)27-20(31)28-18/h8-10,18H,2-7H2,1H3,(H,26,29)(H2,27,28,31)
InChIKeyOAWATGCGILASGU-UHFFFAOYSA-N
MW495.47 g/mol
LogP2.91
Rot. Bonds9

About (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

(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 (PubChem CID 59814055) has the molecular formula C20H22F5N3O4S and a molecular weight of 495.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59814055
Molecular FormulaC20H22F5N3O4S
Molecular Weight495.47 g/mol
Exact Mass495.13
IUPAC Name(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
SMILESCC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C20H22F5N3O4S/c1-8(6-12(30)32-19-16(24)14(22)13(21)15(23)17(19)25)26-11(29)5-3-2-4-10-18-9(7-33-10)27-20(31)28-18/h8-10,18H,2-7H2,1H3,(H,26,29)(H2,27,28,31)
InChIKeyOAWATGCGILASGU-UHFFFAOYSA-N
XLogP2.91
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
(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
(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
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
N-(1-methoxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747035
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pentanamide
CID 98768674
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172639416
(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate
CID 77078386
N'-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanehydrazide
CID 23555860

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of (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?
The InChIKey is OAWATGCGILASGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O4S/c1-8(6-12(30)32-19-16(24)14(22)13(21)15(23)17(19)25)26-11(29)5-3-2-4-10-18-9(7-33-10)27-20(31)28-18/h8-10,18H,2-7H2,1H3,(H,26,29)(H2,27,28,31).
What are the key properties of (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?
(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 has a molecular weight of 495.47 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59814055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).