2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C13H18N2O3S — CID 66380665

IUPAC2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CCCCCC2)n1
InChIInChI=1S/C13H18N2O3S/c16-12(9-5-3-1-2-4-6-9)14-7-11-15-10(8-19-11)13(17)18/h8-9H,1-7H2,(H,14,16)(H,17,18)
InChIKeyYAGJPOHTLWJAEM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.43
Rot. Bonds4

About 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380665) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380665
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CCCCCC2)n1
InChIInChI=1S/C13H18N2O3S/c16-12(9-5-3-1-2-4-6-9)14-7-11-15-10(8-19-11)13(17)18/h8-9H,1-7H2,(H,14,16)(H,17,18)
InChIKeyYAGJPOHTLWJAEM-UHFFFAOYSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657
2-[(thiolane-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380845
2-[[[(1S,2R)-2-cyclohexylcyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 124570507
2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 80594027
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[[(4-butylcyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244970
2-[[[3-(cyclopentanecarbonyl)-1,3-thiazolidine-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245350
2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245327
2-[[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244732
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819

Frequently Asked Questions

What is the IUPAC name of 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66380665) is 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2CCCCCC2)n1.
What is the InChIKey of 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YAGJPOHTLWJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12(9-5-3-1-2-4-6-9)14-7-11-15-10(8-19-11)13(17)18/h8-9H,1-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).