N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide

C13H12N2O3S — CID 115825848

IUPACN-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1sccc1C#CCCO)c1ccno1
InChIInChI=1S/C13H12N2O3S/c16-7-2-1-3-10-5-8-19-12(10)9-14-13(17)11-4-6-15-18-11/h4-6,8,16H,2,7,9H2,(H,14,17)
InChIKeyOJKXMCFJPHSORH-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.40
Rot. Bonds4

About N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 115825848) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID115825848
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC NameN-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1sccc1C#CCCO)c1ccno1
InChIInChI=1S/C13H12N2O3S/c16-7-2-1-3-10-5-8-19-12(10)9-14-13(17)11-4-6-15-18-11/h4-6,8,16H,2,7,9H2,(H,14,17)
InChIKeyOJKXMCFJPHSORH-UHFFFAOYSA-N
XLogP1.40
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002378
5-fluoro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-2-carboxamide
CID 104639407
5-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 106422355
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide
CID 104671884
4-[2-[(methylsulfamoylamino)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 114811971
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2-oxazol-5-ylmethyl)thiophene-2-carboxamide
CID 106422366
3-(4-hydroxybut-1-ynyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]thiophene-2-carboxamide
CID 106406691
N-(furan-3-ylmethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107523249
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821336
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
N-[(2,4-difluorophenyl)methyl]-1,2-oxazole-5-carboxamide
CID 155823207

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide (CID 115825848) is N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide is O=C(NCc1sccc1C#CCCO)c1ccno1.
What is the InChIKey of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is OJKXMCFJPHSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-7-2-1-3-10-5-8-19-12(10)9-14-13(17)11-4-6-15-18-11/h4-6,8,16H,2,7,9H2,(H,14,17).
What are the key properties of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 115825848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).