2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

C18H18N2O3S — CID 7861348

IUPAC2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1cc(C)c(CSc2nnc(-c3ccccc3)o2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-12-9-15(21-2)16(22-3)10-14(12)11-24-18-20-19-17(23-18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyYQDQPLBDWQADEC-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.35
Rot. Bonds6

About 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 7861348) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID7861348
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1cc(C)c(CSc2nnc(-c3ccccc3)o2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-12-9-15(21-2)16(22-3)10-14(12)11-24-18-20-19-17(23-18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyYQDQPLBDWQADEC-UHFFFAOYSA-N
XLogP4.35
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2579360
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-[(2-methoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7683141
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 34720386
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 40764009

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 7861348) is 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is COc1cc(C)c(CSc2nnc(-c3ccccc3)o2)cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is YQDQPLBDWQADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-9-15(21-2)16(22-3)10-14(12)11-24-18-20-19-17(23-18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 342.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 7861348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).