methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate

C14H22N2O2S — CID 80571530

IUPACmethyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCC2CCCC(C)C2)s1
InChIInChI=1S/C14H22N2O2S/c1-10-4-3-5-11(8-10)6-7-15-14-16-9-12(19-14)13(17)18-2/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyVFUKQDZVKYNWDK-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate

methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80571530) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID80571530
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCC2CCCC(C)C2)s1
InChIInChI=1S/C14H22N2O2S/c1-10-4-3-5-11(8-10)6-7-15-14-16-9-12(19-14)13(17)18-2/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyVFUKQDZVKYNWDK-UHFFFAOYSA-N
XLogP3.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate (CID 80571530) is methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCC2CCCC(C)C2)s1.
What is the InChIKey of methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is VFUKQDZVKYNWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-4-3-5-11(8-10)6-7-15-14-16-9-12(19-14)13(17)18-2/h9-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 282.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylcyclohexyl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).