2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

C16H15N3OS — CID 859602

IUPAC2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3ccccn3)o2)c1
InChIInChI=1S/C16H15N3OS/c1-11-7-12(2)9-13(8-11)15-18-19-16(20-15)21-10-14-5-3-4-6-17-14/h3-9H,10H2,1-2H3
InChIKeyILLFIEUGYUDHPV-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.04
Rot. Bonds4

About 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 859602) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID859602
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3ccccn3)o2)c1
InChIInChI=1S/C16H15N3OS/c1-11-7-12(2)9-13(8-11)15-18-19-16(20-15)21-10-14-5-3-4-6-17-14/h3-9H,10H2,1-2H3
InChIKeyILLFIEUGYUDHPV-UHFFFAOYSA-N
XLogP4.04
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-(4-fluorophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859568
2-(3-fluorophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859893
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(3,5-dimethylphenyl)-5-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 32904752
2-(3,5-dimethylphenyl)-5-[(2-pyridin-3-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 47083709
2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 24675164
2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 858951
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631136
2-(4-chlorophenyl)-5-[[6-methyl-4-[4-[5-(pyridin-2-ylmethoxy)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
CID 138670549
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 859602) is 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SCc3ccccn3)o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is ILLFIEUGYUDHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-7-12(2)9-13(8-11)15-18-19-16(20-15)21-10-14-5-3-4-6-17-14/h3-9H,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 297.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 859602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).