3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole

C17H16N2O3S — CID 654225

IUPAC3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-20-14-9-8-12(10-15(14)21-2)17-18-16(22-19-17)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyBCBDROXBMRHYCN-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.05
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 654225) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID654225
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-20-14-9-8-12(10-15(14)21-2)17-18-16(22-19-17)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyBCBDROXBMRHYCN-UHFFFAOYSA-N
XLogP4.05
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-Dimethoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 1221653
5-(3,4-Dimethoxybenzyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 718697
3-(4-Methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 803048
3-(4-Methoxyphenyl)-5-{[(4-methylphenyl)thio]methyl}-1,2,4-oxadiazole
CID 974710
3-(3,4-Dimethoxybenzyl)-5-phenyl-1,2,4-oxadiazole
CID 1367566
N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylbenzenesulfonamide
CID 2219905
1-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
CID 2980841
2-{3-[4-(Difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl}acetonitrile
CID 4961962
5-Methyl-3-phenoxathiin-2-yl-[1,2,4]oxadiazole
CID 10493149
N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-ethyl-4-methoxybenzenesulfonamide
CID 16014196
2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-6-phenyl-4(3H)-pyrimidinone
CID 135402196
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 667094

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 654225) is 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is BCBDROXBMRHYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-20-14-9-8-12(10-15(14)21-2)17-18-16(22-19-17)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 328.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 654225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).