2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C15H18N2O3S — CID 43148602

IUPAC2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCC(C)C(c1ccccc1)c1nnc(SCC(=O)O)o1
InChIInChI=1S/C15H18N2O3S/c1-3-10(2)13(11-7-5-4-6-8-11)14-16-17-15(20-14)21-9-12(18)19/h4-8,10,13H,3,9H2,1-2H3,(H,18,19)
InChIKeyKDRIRLWWXSSJLU-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.42
Rot. Bonds7

About 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 43148602) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID43148602
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCC(C)C(c1ccccc1)c1nnc(SCC(=O)O)o1
InChIInChI=1S/C15H18N2O3S/c1-3-10(2)13(11-7-5-4-6-8-11)14-16-17-15(20-14)21-9-12(18)19/h4-8,10,13H,3,9H2,1-2H3,(H,18,19)
InChIKeyKDRIRLWWXSSJLU-UHFFFAOYSA-N
XLogP3.42
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 43148603
3-[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60907292
ethyl 5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960780
2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263716
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
N-(2-ethoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3370922
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 52995027
2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 42558398
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 110693895
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide chloride
CID 53346721
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide;hydrochloride
CID 6603485
N-(2-hydroxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3999454

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 43148602) is 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CCC(C)C(c1ccccc1)c1nnc(SCC(=O)O)o1.
What is the InChIKey of 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is KDRIRLWWXSSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-10(2)13(11-7-5-4-6-8-11)14-16-17-15(20-14)21-9-12(18)19/h4-8,10,13H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43148602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).