ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate

C16H19F2N3O3S — CID 51280111

IUPACethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2ccccc2n1C(F)F
InChIInChI=1S/C16H19F2N3O3S/c1-2-24-14(23)8-5-9-19-13(22)10-25-16-20-11-6-3-4-7-12(11)21(16)15(17)18/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,19,22)
InChIKeyZYLHZIMAIPMCGZ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.98
Rot. Bonds9

About ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate

ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate (PubChem CID 51280111) has the molecular formula C16H19F2N3O3S and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate
PubChem CID51280111
Molecular FormulaC16H19F2N3O3S
Molecular Weight371.41 g/mol
Exact Mass371.11
IUPAC Nameethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2ccccc2n1C(F)F
InChIInChI=1S/C16H19F2N3O3S/c1-2-24-14(23)8-5-9-19-13(22)10-25-16-20-11-6-3-4-7-12(11)21(16)15(17)18/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,19,22)
InChIKeyZYLHZIMAIPMCGZ-UHFFFAOYSA-N
XLogP2.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
CID 51139099
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-pentylacetamide
CID 33247965
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(3,3-dimethylbutyl)acetamide
CID 87019175
2-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 17419395
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 33248390
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
N-(3-ethoxypropyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 17405689
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 35039348
ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate (CID 51280111) is ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nc2ccccc2n1C(F)F.
What is the InChIKey of ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate?
The InChIKey is ZYLHZIMAIPMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3S/c1-2-24-14(23)8-5-9-19-13(22)10-25-16-20-11-6-3-4-7-12(11)21(16)15(17)18/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate has a molecular weight of 371.41 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 51280111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).