(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate

C21H15N3O4S — CID 8597757

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H15N3O4S/c25-20(17-10-5-11-29-17)22-16-9-4-8-15(12-16)21(26)27-13-18-23-19(24-28-18)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,25)
InChIKeyFHXLMMXIRGABHJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.41
Rot. Bonds6

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

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 8597757) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
PubChem CID8597757
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H15N3O4S/c25-20(17-10-5-11-29-17)22-16-9-4-8-15(12-16)21(26)27-13-18-23-19(24-28-18)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,25)
InChIKeyFHXLMMXIRGABHJ-UHFFFAOYSA-N
XLogP4.41
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078
imidazo[1,2-a]pyridin-2-ylmethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492119
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 3,4-dichlorobenzoate
CID 7864870
(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7644966
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
CID 31057212
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492077
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 33065558

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate (CID 8597757) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate is O=C(OCc1nc(-c2ccccc2)no1)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is FHXLMMXIRGABHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-20(17-10-5-11-29-17)22-16-9-4-8-15(12-16)21(26)27-13-18-23-19(24-28-18)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,25).
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 405.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 8597757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).