methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate

C13H20N2O2S — CID 80573003

IUPACmethyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC2CC(C)CC(C)C2)s1
InChIInChI=1S/C13H20N2O2S/c1-8-4-9(2)6-10(5-8)15-13-14-7-11(18-13)12(16)17-3/h7-10H,4-6H2,1-3H3,(H,14,15)
InChIKeyPRFLCAOXAUEJJY-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.17
Rot. Bonds3

About methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 80573003) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID80573003
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC2CC(C)CC(C)C2)s1
InChIInChI=1S/C13H20N2O2S/c1-8-4-9(2)6-10(5-8)15-13-14-7-11(18-13)12(16)17-3/h7-10H,4-6H2,1-3H3,(H,14,15)
InChIKeyPRFLCAOXAUEJJY-UHFFFAOYSA-N
XLogP3.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate (CID 80573003) is methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC2CC(C)CC(C)C2)s1.
What is the InChIKey of methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PRFLCAOXAUEJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-8-4-9(2)6-10(5-8)15-13-14-7-11(18-13)12(16)17-3/h7-10H,4-6H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80573003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).