3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole

C16H18N4O2S — CID 67661909

IUPAC3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(C)c(OCCCc3nncs3)c(C)c2)no1
InChIInChI=1S/C16H18N4O2S/c1-10-7-13(16-18-12(3)22-20-16)8-11(2)15(10)21-6-4-5-14-19-17-9-23-14/h7-9H,4-6H2,1-3H3
InChIKeyCEGKOTJXZFAAAF-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.52
Rot. Bonds6

About 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 67661909) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID67661909
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(C)c(OCCCc3nncs3)c(C)c2)no1
InChIInChI=1S/C16H18N4O2S/c1-10-7-13(16-18-12(3)22-20-16)8-11(2)15(10)21-6-4-5-14-19-17-9-23-14/h7-9H,4-6H2,1-3H3
InChIKeyCEGKOTJXZFAAAF-UHFFFAOYSA-N
XLogP3.52
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
CID 10088693
3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole
CID 71581982
3-[3,5-dimethyl-4-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582586
3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
CID 19804365
3-[3,5-dimethyl-4-[3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]oxy]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449142
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
CID 10472731
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
CID 5273036
5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
CID 10406391
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 5273034
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenol
CID 135449004
3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 10425550

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole (CID 67661909) is 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cc(C)c(OCCCc3nncs3)c(C)c2)no1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is CEGKOTJXZFAAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-7-13(16-18-12(3)22-20-16)8-11(2)15(10)21-6-4-5-14-19-17-9-23-14/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 330.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 67661909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).