5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid

C13H20N2O2S — CID 64631108

IUPAC5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(CCNc2scnc2C(=O)O)CC1
InChIInChI=1S/C13H20N2O2S/c1-9-2-4-10(5-3-9)6-7-14-12-11(13(16)17)15-8-18-12/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyNRYOPIMLKQVUFP-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.47
Rot. Bonds5

About 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid

5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64631108) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID64631108
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(CCNc2scnc2C(=O)O)CC1
InChIInChI=1S/C13H20N2O2S/c1-9-2-4-10(5-3-9)6-7-14-12-11(13(16)17)15-8-18-12/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyNRYOPIMLKQVUFP-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 64631108) is 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid is CC1CCC(CCNc2scnc2C(=O)O)CC1.
What is the InChIKey of 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NRYOPIMLKQVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-2-4-10(5-3-9)6-7-14-12-11(13(16)17)15-8-18-12/h8-10,14H,2-7H2,1H3,(H,16,17).
What are the key properties of 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64631108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).