2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole

C16H17N3O2S — CID 97255195

IUPAC2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(S[C@H](C)c3ncc(C)o3)o2)c(C)c1
InChIInChI=1S/C16H17N3O2S/c1-9-5-6-13(10(2)7-9)15-18-19-16(21-15)22-12(4)14-17-8-11(3)20-14/h5-8,12H,1-4H3/t12-/m1/s1
InChIKeyCRXMTEMHOSYAOD-GFCCVEGCSA-N
MW315.40 g/mol
LogP4.50
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole

2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 97255195) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
PubChem CID97255195
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(S[C@H](C)c3ncc(C)o3)o2)c(C)c1
InChIInChI=1S/C16H17N3O2S/c1-9-5-6-13(10(2)7-9)15-18-19-16(21-15)22-12(4)14-17-8-11(3)20-14/h5-8,12H,1-4H3/t12-/m1/s1
InChIKeyCRXMTEMHOSYAOD-GFCCVEGCSA-N
XLogP4.50
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole (CID 97255195) is 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole is Cc1ccc(-c2nnc(S[C@H](C)c3ncc(C)o3)o2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is CRXMTEMHOSYAOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9-5-6-13(10(2)7-9)15-18-19-16(21-15)22-12(4)14-17-8-11(3)20-14/h5-8,12H,1-4H3/t12-/m1/s1.
What are the key properties of 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 315.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-[(1R)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 97255195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).