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

C12H14N2O2S — CID 63344735

IUPAC3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C)C(=O)Cc1nc(Cc2cccs2)no1
InChIInChI=1S/C12H14N2O2S/c1-8(2)10(15)7-12-13-11(14-16-12)6-9-4-3-5-17-9/h3-5,8H,6-7H2,1-2H3
InChIKeyMBRPENAIFPAVMW-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.49
Rot. Bonds5

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

3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344735) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344735
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C)C(=O)Cc1nc(Cc2cccs2)no1
InChIInChI=1S/C12H14N2O2S/c1-8(2)10(15)7-12-13-11(14-16-12)6-9-4-3-5-17-9/h3-5,8H,6-7H2,1-2H3
InChIKeyMBRPENAIFPAVMW-UHFFFAOYSA-N
XLogP2.49
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 55221760
5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62502007
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
1-methoxy-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345709
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524476
[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660341
3,3-dimethyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352397
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63641529
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344735) is 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C)C(=O)Cc1nc(Cc2cccs2)no1.
What is the InChIKey of 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is MBRPENAIFPAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(2)10(15)7-12-13-11(14-16-12)6-9-4-3-5-17-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 250.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).