4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

C15H22N2O3S — CID 104892997

IUPAC4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1(C)CC(NC(=O)c2csc(C(=O)O)n2)CC(C)(C)C1
InChIInChI=1S/C15H22N2O3S/c1-14(2)5-9(6-15(3,4)8-14)16-11(18)10-7-21-12(17-10)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyYZCSNNULDBIJBY-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.18
Rot. Bonds3

About 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 104892997) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID104892997
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1(C)CC(NC(=O)c2csc(C(=O)O)n2)CC(C)(C)C1
InChIInChI=1S/C15H22N2O3S/c1-14(2)5-9(6-15(3,4)8-14)16-11(18)10-7-21-12(17-10)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyYZCSNNULDBIJBY-UHFFFAOYSA-N
XLogP3.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (CID 104892997) is 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is CC1(C)CC(NC(=O)c2csc(C(=O)O)n2)CC(C)(C)C1.
What is the InChIKey of 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is YZCSNNULDBIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-14(2)5-9(6-15(3,4)8-14)16-11(18)10-7-21-12(17-10)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 104892997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).