4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid

C14H22N2O3S — CID 104961192

IUPAC4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C(=O)O)s2)C[C@H](C)O1
InChIInChI=1S/C14H22N2O3S/c1-8-6-16(7-9(2)19-8)13-15-11(14(3,4)5)10(20-13)12(17)18/h8-9H,6-7H2,1-5H3,(H,17,18)/t8-,9+
InChIKeyNXPHHOWHQKDWTE-DTORHVGOSA-N
MW298.41 g/mol
LogP2.75
Rot. Bonds2

About 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 104961192) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID104961192
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C(=O)O)s2)C[C@H](C)O1
InChIInChI=1S/C14H22N2O3S/c1-8-6-16(7-9(2)19-8)13-15-11(14(3,4)5)10(20-13)12(17)18/h8-9H,6-7H2,1-5H3,(H,17,18)/t8-,9+
InChIKeyNXPHHOWHQKDWTE-DTORHVGOSA-N
XLogP2.75
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-tert-butyl-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 62765613
4-tert-butyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62765777
4-tert-butyl-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 62764238
2-(2,6-dimethylmorpholin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509221
2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68766985
4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114359349
4-tert-butyl-2-(2,2-dimethylcyclopropyl)-1,3-thiazole-5-carboxylic acid
CID 107925329
4-tert-butyl-2-cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 114359413
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
N-[[2-(2,6-dimethylmorpholin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 62763985
4-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62765410

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid (CID 104961192) is 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid is C[C@@H]1CN(c2nc(C(C)(C)C)c(C(=O)O)s2)C[C@H](C)O1.
What is the InChIKey of 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NXPHHOWHQKDWTE-DTORHVGOSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-8-6-16(7-9(2)19-8)13-15-11(14(3,4)5)10(20-13)12(17)18/h8-9H,6-7H2,1-5H3,(H,17,18)/t8-,9+.
What are the key properties of 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104961192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).