2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole

C14H16N2O4S — CID 124620162

IUPAC2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(S[C@H]3CCOC3)o2)cc1OC
InChIInChI=1S/C14H16N2O4S/c1-17-11-4-3-9(7-12(11)18-2)13-15-16-14(20-13)21-10-5-6-19-8-10/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyKYLQGHFTMUFBTM-JTQLQIEISA-N
MW308.36 g/mol
LogP2.63
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole (PubChem CID 124620162) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole
PubChem CID124620162
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(S[C@H]3CCOC3)o2)cc1OC
InChIInChI=1S/C14H16N2O4S/c1-17-11-4-3-9(7-12(11)18-2)13-15-16-14(20-13)21-10-5-6-19-8-10/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyKYLQGHFTMUFBTM-JTQLQIEISA-N
XLogP2.63
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
CID 125139378
cis-(1R,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
CID 125139379
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 2415533
2-(3,4-dimethoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771479
(2S)-N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7857374
2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55390132
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 17430485
(2R)-N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 40579060
N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139685
2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-(4-fluoro-3-methoxyphenyl)-5-(oxan-3-yl)-1,3,4-oxadiazole
CID 154757653

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole (CID 124620162) is 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole is COc1ccc(-c2nnc(S[C@H]3CCOC3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is KYLQGHFTMUFBTM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-17-11-4-3-9(7-12(11)18-2)13-15-16-14(20-13)21-10-5-6-19-8-10/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 308.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 124620162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).