[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate

C22H16ClN3O4S — CID 55496878

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H16ClN3O4S/c1-26(21(27)18-7-4-12-31-18)17-6-3-2-5-16(17)22(28)29-13-19-24-25-20(30-19)14-8-10-15(23)11-9-14/h2-12H,13H2,1H3
InChIKeyQFDBNSUWXLWDAZ-UHFFFAOYSA-N
MW453.91 g/mol
LogP5.09
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate (PubChem CID 55496878) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
PubChem CID55496878
Molecular FormulaC22H16ClN3O4S
Molecular Weight453.91 g/mol
Exact Mass453.06
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H16ClN3O4S/c1-26(21(27)18-7-4-12-31-18)17-6-3-2-5-16(17)22(28)29-13-19-24-25-20(30-19)14-8-10-15(23)11-9-14/h2-12H,13H2,1H3
InChIKeyQFDBNSUWXLWDAZ-UHFFFAOYSA-N
XLogP5.09
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.91
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510820
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496260
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221026
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807928
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(methylsulfonyl)amino]benzoate
CID 18280192
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496879
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484970
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-ylmethylamino)benzoate
CID 16592309

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate (CID 55496878) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate is CN(C(=O)c1cccs1)c1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
The InChIKey is QFDBNSUWXLWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c1-26(21(27)18-7-4-12-31-18)17-6-3-2-5-16(17)22(28)29-13-19-24-25-20(30-19)14-8-10-15(23)11-9-14/h2-12H,13H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate has a molecular weight of 453.91 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 55496878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).