methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C14H16N2O3S — CID 92658683

IUPACmethyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2ccc(C)c(C)c2)o1
InChIInChI=1S/C14H16N2O3S/c1-9-4-5-11(6-10(9)2)7-12-15-16-14(19-12)20-8-13(17)18-3/h4-6H,7-8H2,1-3H3
InChIKeyKPYUNRCEMORWQR-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 92658683) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID92658683
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2ccc(C)c(C)c2)o1
InChIInChI=1S/C14H16N2O3S/c1-9-4-5-11(6-10(9)2)7-12-15-16-14(19-12)20-8-13(17)18-3/h4-6H,7-8H2,1-3H3
InChIKeyKPYUNRCEMORWQR-UHFFFAOYSA-N
XLogP2.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(2,3-dichlorophenyl)-2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658638
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 17245190
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5096860
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 43974430
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43974396
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974330
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 92658683) is methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Cc2ccc(C)c(C)c2)o1.
What is the InChIKey of methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KPYUNRCEMORWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-4-5-11(6-10(9)2)7-12-15-16-14(19-12)20-8-13(17)18-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 92658683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).