2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid

C14H20N2O3S — CID 102627554

IUPAC2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)c2cscn2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H20N2O3S/c1-8-10(16-12(17)11-6-20-7-15-11)5-4-9(13(18)19)14(8,2)3/h6-10H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDGXWZOAYQXRTQQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.40
Rot. Bonds3

About 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 102627554) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID102627554
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)c2cscn2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H20N2O3S/c1-8-10(16-12(17)11-6-20-7-15-11)5-4-9(13(18)19)14(8,2)3/h6-10H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDGXWZOAYQXRTQQ-UHFFFAOYSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid (CID 102627554) is 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid is CC1C(NC(=O)c2cscn2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is DGXWZOAYQXRTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8-10(16-12(17)11-6-20-7-15-11)5-4-9(13(18)19)14(8,2)3/h6-10H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(1,3-thiazole-4-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102627554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).