4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

C14H12N2O3S — CID 110005307

IUPAC4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccs2)n1Cc1ccc(CO)cc1
InChIInChI=1S/C14H12N2O3S/c17-9-11-5-3-10(4-6-11)8-16-13(15-19-14(16)18)12-2-1-7-20-12/h1-7,17H,8-9H2
InChIKeyUUSGTRCNBKBDQE-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.11
Rot. Bonds4

About 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 110005307) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
PubChem CID110005307
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccs2)n1Cc1ccc(CO)cc1
InChIInChI=1S/C14H12N2O3S/c17-9-11-5-3-10(4-6-11)8-16-13(15-19-14(16)18)12-2-1-7-20-12/h1-7,17H,8-9H2
InChIKeyUUSGTRCNBKBDQE-UHFFFAOYSA-N
XLogP2.11
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 6624086
2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47771997
4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 71882400
2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetonitrile
CID 6487483
4-[[4-(hydroxymethyl)phenyl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazol-5-one
CID 110005318
N-[(4-chlorophenyl)methyl]-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772019
4-[(5-fluoro-2-methoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 51128701
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 51128704
N-(2-methoxyethyl)-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772048
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 47086246
N-naphthalen-1-yl-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772001

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (CID 110005307) is 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is O=c1onc(-c2cccs2)n1Cc1ccc(CO)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is UUSGTRCNBKBDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-9-11-5-3-10(4-6-11)8-16-13(15-19-14(16)18)12-2-1-7-20-12/h1-7,17H,8-9H2.
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 288.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 110005307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).