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

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Related Compounds

2-(1-aminocyclobutyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104840711
1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)cyclohexan-1-amine
CID 61337483
methyl 2-(1-aminocycloheptyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114358543
methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114358533
methyl 2-(1-aminocyclobutyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114358753
ethyl 2-(1-amino-3-methylcyclohexyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840672
ethyl 2-(1-aminocycloheptyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527165
2-(1-amino-4-ethylcyclohexyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358527
4-ethyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19885472
2-(1-amino-3-methylcyclohexyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114358517
4-methyl-2-(1-methylcyclopentyl)-1,3-thiazole-5-carboxylic acid
CID 115035110
4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)oxan-4-amine
CID 61330120

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).