5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide

C13H13N5O2S2 — CID 25164516

IUPAC5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCSc1ncn[nH]1)c1cc(-c2cccs2)on1
InChIInChI=1S/C13H13N5O2S2/c19-12(14-4-2-6-22-13-15-8-16-17-13)9-7-10(20-18-9)11-3-1-5-21-11/h1,3,5,7-8H,2,4,6H2,(H,14,19)(H,15,16,17)
InChIKeyAYJSXSKDUBFOJW-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.43
Rot. Bonds7

About 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide

5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide (PubChem CID 25164516) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
PubChem CID25164516
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC Name5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCSc1ncn[nH]1)c1cc(-c2cccs2)on1
InChIInChI=1S/C13H13N5O2S2/c19-12(14-4-2-6-22-13-15-8-16-17-13)9-7-10(20-18-9)11-3-1-5-21-11/h1,3,5,7-8H,2,4,6H2,(H,14,19)(H,15,16,17)
InChIKeyAYJSXSKDUBFOJW-UHFFFAOYSA-N
XLogP2.43
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
N-[3-[(5-methylpyridine-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990203
N-[3-(furan-2-carbonylamino)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990205
boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 160849837
N-[3-[(2-oxo-1H-pyridine-4-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 118877088
N-[3-[(6-aminopyrazine-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 118877092
N-methyl-5-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
CID 64510105
N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 176776996
N-(2-pyridin-2-ylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 51305009
N-(5-morpholin-4-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334778
N-[3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 118877068
N-[2-(2-fluorophenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 33195789

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide (CID 25164516) is 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide is O=C(NCCCSc1ncn[nH]1)c1cc(-c2cccs2)on1.
What is the InChIKey of 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide?
The InChIKey is AYJSXSKDUBFOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c19-12(14-4-2-6-22-13-15-8-16-17-13)9-7-10(20-18-9)11-3-1-5-21-11/h1,3,5,7-8H,2,4,6H2,(H,14,19)(H,15,16,17).
What are the key properties of 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide?
5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-N-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25164516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).