[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate

C22H16FN3O5S — CID 31057212

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H16FN3O5S/c23-15-5-9-17(10-6-15)29-12-19-25-20(31-26-19)13-30-22(28)14-3-7-16(8-4-14)24-21(27)18-2-1-11-32-18/h1-11H,12-13H2,(H,24,27)
InChIKeyYDQDTNGGIUDQFK-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.46
Rot. Bonds8

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 31057212) has the molecular formula C22H16FN3O5S and a molecular weight of 453.45 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
PubChem CID31057212
Molecular FormulaC22H16FN3O5S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H16FN3O5S/c23-15-5-9-17(10-6-15)29-12-19-25-20(31-26-19)13-30-22(28)14-3-7-16(8-4-14)24-21(27)18-2-1-11-32-18/h1-11H,12-13H2,(H,24,27)
InChIKeyYDQDTNGGIUDQFK-UHFFFAOYSA-N
XLogP4.46
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203142
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 8597757
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203267
(4-fluorophenyl)-[4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 38906192
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497665
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
CID 35481779

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate (CID 31057212) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate is O=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is YDQDTNGGIUDQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5S/c23-15-5-9-17(10-6-15)29-12-19-25-20(31-26-19)13-30-22(28)14-3-7-16(8-4-14)24-21(27)18-2-1-11-32-18/h1-11H,12-13H2,(H,24,27).
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 453.45 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 31057212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).