[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate

C22H17N3O4S — CID 35625078

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESO=C(CCc1nc(-c2ccccc2)no1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H17N3O4S/c26-20(13-12-19-24-21(25-29-19)15-5-2-1-3-6-15)28-17-10-8-16(9-11-17)23-22(27)18-7-4-14-30-18/h1-11,14H,12-13H2,(H,23,27)
InChIKeyFOJULQMGCWGZJZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.59
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate

[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 35625078) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID35625078
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESO=C(CCc1nc(-c2ccccc2)no1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H17N3O4S/c26-20(13-12-19-24-21(25-29-19)15-5-2-1-3-6-15)28-17-10-8-16(9-11-17)23-22(27)18-7-4-14-30-18/h1-11,14H,12-13H2,(H,23,27)
InChIKeyFOJULQMGCWGZJZ-UHFFFAOYSA-N
XLogP4.59
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203142
(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 55684802
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 8597757
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 31312437
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-fluorophenyl)propanoate
CID 35624176
[4-(thiophene-2-carbonylamino)phenyl] 3-pyridin-3-ylpropanoate
CID 36666034
N-(4-phenylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9075415
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203267

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate (CID 35625078) is [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate is O=C(CCc1nc(-c2ccccc2)no1)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is FOJULQMGCWGZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-20(13-12-19-24-21(25-29-19)15-5-2-1-3-6-15)28-17-10-8-16(9-11-17)23-22(27)18-7-4-14-30-18/h1-11,14H,12-13H2,(H,23,27).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 419.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 35625078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).