2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole

C13H14N2O3S — CID 134066520

IUPAC2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCC3CO3)o2)cc1
InChIInChI=1S/C13H14N2O3S/c1-16-10-4-2-9(3-5-10)6-12-14-15-13(18-12)19-8-11-7-17-11/h2-5,11H,6-8H2,1H3
InChIKeyUSGVLZASAIWEJK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.16
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole

2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 134066520) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID134066520
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCC3CO3)o2)cc1
InChIInChI=1S/C13H14N2O3S/c1-16-10-4-2-9(3-5-10)6-12-14-15-13(18-12)19-8-11-7-17-11/h2-5,11H,6-8H2,1H3
InChIKeyUSGVLZASAIWEJK-UHFFFAOYSA-N
XLogP2.16
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1174649
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
CID 134065469
1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 30833869
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8510246
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46642495
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7800736
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 133427747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 134066520) is 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole is COc1ccc(Cc2nnc(SCC3CO3)o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is USGVLZASAIWEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-16-10-4-2-9(3-5-10)6-12-14-15-13(18-12)19-8-11-7-17-11/h2-5,11H,6-8H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 278.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 134066520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).