methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate

C12H18N2O2S2 — CID 114124352

IUPACmethyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC2CCC(SC)CC2)s1
InChIInChI=1S/C12H18N2O2S2/c1-16-11(15)10-7-13-12(18-10)14-8-3-5-9(17-2)6-4-8/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyJUGLHMDGBCHIMI-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 114124352) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID114124352
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC2CCC(SC)CC2)s1
InChIInChI=1S/C12H18N2O2S2/c1-16-11(15)10-7-13-12(18-10)14-8-3-5-9(17-2)6-4-8/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyJUGLHMDGBCHIMI-UHFFFAOYSA-N
XLogP3.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-ethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
CID 80570930
methyl 2-[(3,5-dimethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
CID 80573003
methyl 2-[(1-methylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 80571176
2-(cyclopropylamino)-N-methoxy-1,3-thiazole-5-carboxamide
CID 130637977
methyl 2-[(3-ethylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
CID 80572945
2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80572046
methyl 2-[(1-methylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80571000
methyl 2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 80571019
methyl 2-(2-methylsulfanylanilino)-1,3-thiazole-5-carboxylate
CID 107647034
2-[(1-methylpiperidin-3-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80571238
methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80571216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate (CID 114124352) is methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC2CCC(SC)CC2)s1.
What is the InChIKey of methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JUGLHMDGBCHIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-16-11(15)10-7-13-12(18-10)14-8-3-5-9(17-2)6-4-8/h7-9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 286.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfanylcyclohexyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114124352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).