3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid

C17H15N3O5S — CID 22343374

IUPAC3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc(NC(=O)OCc3ccccc3)s2)no1
InChIInChI=1S/C17H15N3O5S/c21-15(22)9-7-13-18-16(20-25-13)12-6-8-14(26-12)19-17(23)24-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,19,23)(H,21,22)
InChIKeyNUKSWBUWNGRITP-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.56
Rot. Bonds7

About 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 22343374) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID22343374
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc(NC(=O)OCc3ccccc3)s2)no1
InChIInChI=1S/C17H15N3O5S/c21-15(22)9-7-13-18-16(20-25-13)12-6-8-14(26-12)19-17(23)24-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,19,23)(H,21,22)
InChIKeyNUKSWBUWNGRITP-UHFFFAOYSA-N
XLogP3.56
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid with MolForge

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Related Compounds

benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate
CID 91461658
benzyl N-[2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 110323449
benzyl N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 110324084
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 10717101
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 54120837
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055
3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343225
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
N-(4-phenylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9075415
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
CID 146293267

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 22343374) is 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc(NC(=O)OCc3ccccc3)s2)no1.
What is the InChIKey of 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is NUKSWBUWNGRITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c21-15(22)9-7-13-18-16(20-25-13)12-6-8-14(26-12)19-17(23)24-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,19,23)(H,21,22).
What are the key properties of 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 373.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 22343374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).