ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate

C21H19FN4O4S — CID 46354368

IUPACethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H19FN4O4S/c1-2-30-21(29)13-3-7-15(8-4-13)23-17(27)11-12-18-25-26-20(31-18)19(28)24-16-9-5-14(22)6-10-16/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,28)
InChIKeyCDBXPINZGKRVTP-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.68
Rot. Bonds8

About ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate

ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate (PubChem CID 46354368) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
PubChem CID46354368
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Nameethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H19FN4O4S/c1-2-30-21(29)13-3-7-15(8-4-13)23-17(27)11-12-18-25-26-20(31-18)19(28)24-16-9-5-14(22)6-10-16/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,28)
InChIKeyCDBXPINZGKRVTP-UHFFFAOYSA-N
XLogP3.68
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate with MolForge

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Related Compounds

5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801422
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367
5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354339
5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354363
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
CID 53100043
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
CID 110385589
ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 110333071
N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354630
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate (CID 46354368) is ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate?
The InChIKey is CDBXPINZGKRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-2-30-21(29)13-3-7-15(8-4-13)23-17(27)11-12-18-25-26-20(31-18)19(28)24-16-9-5-14(22)6-10-16/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate?
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate is sourced from PubChem (CID 46354368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).