methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate

C10H12N4O3S — CID 139497376

IUPACmethyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2noc(C(C)(C)C)n2)s1
InChIInChI=1S/C10H12N4O3S/c1-10(2,3)9-11-5(14-17-9)6-12-13-7(18-6)8(15)16-4/h1-4H3
InChIKeyGQEUEYBIDVWWAQ-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.67
Rot. Bonds2

About methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate

methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 139497376) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID139497376
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Namemethyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2noc(C(C)(C)C)n2)s1
InChIInChI=1S/C10H12N4O3S/c1-10(2,3)9-11-5(14-17-9)6-12-13-7(18-6)8(15)16-4/h1-4H3
InChIKeyGQEUEYBIDVWWAQ-UHFFFAOYSA-N
XLogP1.67
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate (CID 139497376) is methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(-c2noc(C(C)(C)C)n2)s1.
What is the InChIKey of methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is GQEUEYBIDVWWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-10(2,3)9-11-5(14-17-9)6-12-13-7(18-6)8(15)16-4/h1-4H3.
What are the key properties of methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate?
methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 268.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 139497376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).