2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid

C17H25NO2S — CID 114360204

IUPAC2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)C1CCC(c2nc(C3CC3)c(C(=O)O)s2)CC1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)12-8-6-11(7-9-12)15-18-13(10-4-5-10)14(21-15)16(19)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyBYCQVZXJMAGWLA-UHFFFAOYSA-N
MW307.46 g/mol
LogP5.04
Rot. Bonds3

About 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid

2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360204) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
PubChem CID114360204
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)C1CCC(c2nc(C3CC3)c(C(=O)O)s2)CC1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)12-8-6-11(7-9-12)15-18-13(10-4-5-10)14(21-15)16(19)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyBYCQVZXJMAGWLA-UHFFFAOYSA-N
XLogP5.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-4-(oxolan-3-yl)-1,3-thiazole-5-carboxylic acid
CID 115043101
2-(1-amino-2,2-dimethylpropyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114358547
4-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360173
4-tert-butyl-2-cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 114359413
4-cyclopropyl-2-[methyl(2-methylbutan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 63966825
5-(4-tert-butylcyclohexyl)-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 106510773
2-cyclobutyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64982497
4-cyclopropyl-2-(N,4-dimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 63916041
4-cyclopropyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226918
4-(carboxymethyl)-2-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 82391389
4-cyclopropyl-2-(4-ethylmorpholin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360273
2-(4-ethylcyclohexyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65394954

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid (CID 114360204) is 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)C1CCC(c2nc(C3CC3)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BYCQVZXJMAGWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2,3)12-8-6-11(7-9-12)15-18-13(10-4-5-10)14(21-15)16(19)20/h10-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).