4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

C17H12N2O2S — CID 71882400

IUPAC4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccs2)n1Cc1cccc2ccccc12
InChIInChI=1S/C17H12N2O2S/c20-17-19(16(18-21-17)15-9-4-10-22-15)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2
InChIKeyHRPVHUPVQPULQO-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.77
Rot. Bonds3

About 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 71882400) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
PubChem CID71882400
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccs2)n1Cc1cccc2ccccc12
InChIInChI=1S/C17H12N2O2S/c20-17-19(16(18-21-17)15-9-4-10-22-15)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2
InChIKeyHRPVHUPVQPULQO-UHFFFAOYSA-N
XLogP3.77
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 6624086
4-(naphthalen-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 51106485
N-naphthalen-1-yl-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772001
4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 110005307
4-[(5-fluoro-2-methoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 51128701
2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetonitrile
CID 6487483
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 47086246
2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47771997
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
N-(2-ethyl-6-methylphenyl)-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772068
N-[(4-chlorophenyl)methyl]-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772019
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 32854385

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (CID 71882400) is 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is O=c1onc(-c2cccs2)n1Cc1cccc2ccccc12.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is HRPVHUPVQPULQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-17-19(16(18-21-17)15-9-4-10-22-15)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2.
What are the key properties of 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 308.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 71882400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).