4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

C13H19N3O3S — CID 63823966

IUPAC4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCc2cscn2)(C(=O)O)CC1
InChIInChI=1S/C13H19N3O3S/c1-9-2-4-13(5-3-9,11(17)18)16-12(19)14-6-10-7-20-8-15-10/h7-9H,2-6H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyBAYUHVDRFFSDDV-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.98
Rot. Bonds4

About 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63823966) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID63823966
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCc2cscn2)(C(=O)O)CC1
InChIInChI=1S/C13H19N3O3S/c1-9-2-4-13(5-3-9,11(17)18)16-12(19)14-6-10-7-20-8-15-10/h7-9H,2-6H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyBAYUHVDRFFSDDV-UHFFFAOYSA-N
XLogP1.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63823970
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 65395115
1-(1,3-thiazol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 81167359
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
4-methyl-1-[(2-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63303718
1-(cyclobutylmethyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 49481828
1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
CID 120538662
1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
4-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63824173
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 83204760
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 63823966) is 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NCc2cscn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BAYUHVDRFFSDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-2-4-13(5-3-9,11(17)18)16-12(19)14-6-10-7-20-8-15-10/h7-9H,2-6H2,1H3,(H,17,18)(H2,14,16,19).
What are the key properties of 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63823966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).