2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole

C19H16N2O2S — CID 134065469

IUPAC2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCC#Cc3ccccc3)o2)cc1
InChIInChI=1S/C19H16N2O2S/c1-22-17-11-9-16(10-12-17)14-18-20-21-19(23-18)24-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13-14H2,1H3
InChIKeyVBGOWCDQJHNINM-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.81
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole

2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole (PubChem CID 134065469) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
PubChem CID134065469
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCC#Cc3ccccc3)o2)cc1
InChIInChI=1S/C19H16N2O2S/c1-22-17-11-9-16(10-12-17)14-18-20-21-19(23-18)24-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13-14H2,1H3
InChIKeyVBGOWCDQJHNINM-UHFFFAOYSA-N
XLogP3.81
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole (CID 134065469) is 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole is COc1ccc(Cc2nnc(SCC#Cc3ccccc3)o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is VBGOWCDQJHNINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-22-17-11-9-16(10-12-17)14-18-20-21-19(23-18)24-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13-14H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole?
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 336.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 134065469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).