2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C13H14N2O3S — CID 64837098

IUPAC2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(Cc2cccs2)no1
InChIInChI=1S/C13H14N2O3S/c1-13(2)9(10(13)12(16)17)11-14-8(15-18-11)6-7-4-3-5-19-7/h3-5,9-10H,6H2,1-2H3,(H,16,17)
InChIKeyXOYQECBJFCQLEJ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.55
Rot. Bonds4

About 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 64837098) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID64837098
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(Cc2cccs2)no1
InChIInChI=1S/C13H14N2O3S/c1-13(2)9(10(13)12(16)17)11-14-8(15-18-11)6-7-4-3-5-19-7/h3-5,9-10H,6H2,1-2H3,(H,16,17)
InChIKeyXOYQECBJFCQLEJ-UHFFFAOYSA-N
XLogP2.55
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 64835383
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835195
2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837289
3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79077473
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64834817
2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64836910
4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55201047
5-[(2R)-azetidin-2-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 120837199
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55200857
5-phenyl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 162656743
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 64837098) is 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(Cc2cccs2)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XOYQECBJFCQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13(2)9(10(13)12(16)17)11-14-8(15-18-11)6-7-4-3-5-19-7/h3-5,9-10H,6H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).