4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid

C14H21NO3S — CID 114359333

IUPAC4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC2CCCCO2)sc1C(=O)O
InChIInChI=1S/C14H21NO3S/c1-14(2,3)12-11(13(16)17)19-10(15-12)8-9-6-4-5-7-18-9/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyWQGQPDJDSIOBTA-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.25
Rot. Bonds3

About 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359333) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359333
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC2CCCCO2)sc1C(=O)O
InChIInChI=1S/C14H21NO3S/c1-14(2,3)12-11(13(16)17)19-10(15-12)8-9-6-4-5-7-18-9/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyWQGQPDJDSIOBTA-UHFFFAOYSA-N
XLogP3.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 114359413
4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 82227575
3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115091042
4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63514616
N-[[4-ethyl-2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841390
4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765619
1-[2-(oxolan-2-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
CID 115090785
4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154389
4-ethyl-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765122
4-methyl-2-[[[2-(oxolan-2-yl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 65157384
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
CID 114359392

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid (CID 114359333) is 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC2CCCCO2)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WQGQPDJDSIOBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)12-11(13(16)17)19-10(15-12)8-9-6-4-5-7-18-9/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).