2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole

C16H20N2O3S — CID 95168548

IUPAC2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1Cc1nnc(SC[C@@H]2CCCCO2)o1
InChIInChI=1S/C16H20N2O3S/c1-19-14-8-3-2-6-12(14)10-15-17-18-16(21-15)22-11-13-7-4-5-9-20-13/h2-3,6,8,13H,4-5,7,9-11H2,1H3/t13-/m0/s1
InChIKeyYHQBTZRCFYGFKF-ZDUSSCGKSA-N
MW320.41 g/mol
LogP3.33
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole

2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 95168548) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID95168548
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1Cc1nnc(SC[C@@H]2CCCCO2)o1
InChIInChI=1S/C16H20N2O3S/c1-19-14-8-3-2-6-12(14)10-15-17-18-16(21-15)22-11-13-7-4-5-9-20-13/h2-3,6,8,13H,4-5,7,9-11H2,1H3/t13-/m0/s1
InChIKeyYHQBTZRCFYGFKF-ZDUSSCGKSA-N
XLogP3.33
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7987095
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 47095095
4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42968416
ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700057
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
N-[[5-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62139060
2-(2-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 95300425
N-[(2-methoxyphenyl)methyl]-2-(oxan-2-yl)acetamide
CID 110410171
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1174649
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 95168548) is 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccccc1Cc1nnc(SC[C@@H]2CCCCO2)o1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YHQBTZRCFYGFKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-19-14-8-3-2-6-12(14)10-15-17-18-16(21-15)22-11-13-7-4-5-9-20-13/h2-3,6,8,13H,4-5,7,9-11H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 320.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 95168548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).