2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C13H20N2O2S — CID 104840677

IUPAC2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C2(N)CCCCCC2)sc1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-2-9-10(11(16)17)18-12(15-9)13(14)7-5-3-4-6-8-13/h2-8,14H2,1H3,(H,16,17)
InChIKeySJSASPUDNAURCF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.91
Rot. Bonds3

About 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 104840677) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID104840677
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C2(N)CCCCCC2)sc1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-2-9-10(11(16)17)18-12(15-9)13(14)7-5-3-4-6-8-13/h2-8,14H2,1H3,(H,16,17)
InChIKeySJSASPUDNAURCF-UHFFFAOYSA-N
XLogP2.91
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-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

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 104840677) is 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(C2(N)CCCCCC2)sc1C(=O)O.
What is the InChIKey of 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SJSASPUDNAURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-9-10(11(16)17)18-12(15-9)13(14)7-5-3-4-6-8-13/h2-8,14H2,1H3,(H,16,17).
What are the key properties of 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocycloheptyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104840677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).