ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate

C16H15F3N4O4S — CID 3952391

IUPACethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C16H15F3N4O4S/c1-2-27-13(26)9-3-5-10(6-4-9)20-11(24)7-8-12(25)21-15-23-22-14(28-15)16(17,18)19/h3-6H,2,7-8H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyAPLRHKLHYMXPTL-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.09
Rot. Bonds7

About ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate

ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate (PubChem CID 3952391) has the molecular formula C16H15F3N4O4S and a molecular weight of 416.38 g/mol. Its IUPAC name is ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate
PubChem CID3952391
Molecular FormulaC16H15F3N4O4S
Molecular Weight416.38 g/mol
Exact Mass416.08
IUPAC Nameethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C16H15F3N4O4S/c1-2-27-13(26)9-3-5-10(6-4-9)20-11(24)7-8-12(25)21-15-23-22-14(28-15)16(17,18)19/h3-6H,2,7-8H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyAPLRHKLHYMXPTL-UHFFFAOYSA-N
XLogP3.09
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate with MolForge

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Related Compounds

Benzoic acid, 4-[[(1,3,4-thiadiazol-2-ylamino)carbonyl]amino]-, ethyl ester
CID 323649
Methyl 4-({[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 2875880
Methyl 4-(2-((5-(3-(tert-butyl)ureido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 18578442
Methyl 4-(2-((5-(2-fluorobenzamido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 2295250
Ethyl 4-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2478943
Ethyl 4-(2-{[5-(2,6-difluorobenzamido)-1,3,4-thiadiazol-2-YL]sulfanyl}acetamido)benzoate
CID 3662595
Ethyl 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
CID 46701248
Methyl 4-(2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 2295719
Butyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl]amino]benzoate
CID 599971
Ethyl 4-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4160978
Ethyl 4-(2-((5-(3-fluorobenzamido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 4335774
Ethyl 4-(2-((5-(3-(trifluoromethyl)benzamido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 4592336

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate (CID 3952391) is ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate?
The InChIKey is APLRHKLHYMXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4S/c1-2-27-13(26)9-3-5-10(6-4-9)20-11(24)7-8-12(25)21-15-23-22-14(28-15)16(17,18)19/h3-6H,2,7-8H2,1H3,(H,20,24)(H,21,23,25).
What are the key properties of ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate?
ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate has a molecular weight of 416.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate is sourced from PubChem (CID 3952391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).