3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one

C11H15N3O2S — CID 146082888

IUPAC3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1nc(Cn2c(C(C)(C)C)noc2=O)cs1
InChIInChI=1S/C11H15N3O2S/c1-7-12-8(6-17-7)5-14-9(11(2,3)4)13-16-10(14)15/h6H,5H2,1-4H3
InChIKeyYMDQLTNKGIDAJI-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.95
Rot. Bonds2

About 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one

3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 146082888) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID146082888
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1nc(Cn2c(C(C)(C)C)noc2=O)cs1
InChIInChI=1S/C11H15N3O2S/c1-7-12-8(6-17-7)5-14-9(11(2,3)4)13-16-10(14)15/h6H,5H2,1-4H3
InChIKeyYMDQLTNKGIDAJI-UHFFFAOYSA-N
XLogP1.95
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione
CID 81335659
3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazolidine-2,4-dione
CID 103601183
6-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107073250
5,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 112599943
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
CID 115610775
2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-one
CID 141198028
5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-amine
CID 130678172
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 61265442
6-amino-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-one
CID 116788406
2-methyl-4-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888513

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (CID 146082888) is 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is Cc1nc(Cn2c(C(C)(C)C)noc2=O)cs1.
What is the InChIKey of 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is YMDQLTNKGIDAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-12-8(6-17-7)5-14-9(11(2,3)4)13-16-10(14)15/h6H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 253.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146082888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).