[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C14H14FN3O3S — CID 8535091

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H14FN3O3S/c1-2-11-13(22-18-17-11)14(20)21-8-12(19)16-7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,19)
InChIKeyIZDDSIMCRAQJPV-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.71
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535091) has the molecular formula C14H14FN3O3S and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8535091
Molecular FormulaC14H14FN3O3S
Molecular Weight323.35 g/mol
Exact Mass323.07
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H14FN3O3S/c1-2-11-13(22-18-17-11)14(20)21-8-12(19)16-7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,19)
InChIKeyIZDDSIMCRAQJPV-UHFFFAOYSA-N
XLogP1.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8535091) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is IZDDSIMCRAQJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S/c1-2-11-13(22-18-17-11)14(20)21-8-12(19)16-7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,19).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).