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

C15H22N2O3S — CID 106697683

IUPACmethyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2CCC(C)CC2C)sc1C(C)=O
InChIInChI=1S/C15H22N2O3S/c1-8-5-6-11(9(2)7-8)16-15-17-12(14(19)20-4)13(21-15)10(3)18/h8-9,11H,5-7H2,1-4H3,(H,16,17)
InChIKeyLBBFUVHZZCGHHF-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.37
Rot. Bonds4

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

methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 106697683) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID106697683
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2CCC(C)CC2C)sc1C(C)=O
InChIInChI=1S/C15H22N2O3S/c1-8-5-6-11(9(2)7-8)16-15-17-12(14(19)20-4)13(21-15)10(3)18/h8-9,11H,5-7H2,1-4H3,(H,16,17)
InChIKeyLBBFUVHZZCGHHF-UHFFFAOYSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate
CID 106696946
methyl 5-acetyl-2-[(3-ethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 106697750
methyl 5-acetyl-2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697270
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
methyl 4-chloro-2-[(2,3-dimethylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 64921664
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 106696519
methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate
CID 112617292
methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697274
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916372

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate (CID 106697683) is methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC2CCC(C)CC2C)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LBBFUVHZZCGHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8-5-6-11(9(2)7-8)16-15-17-12(14(19)20-4)13(21-15)10(3)18/h8-9,11H,5-7H2,1-4H3,(H,16,17).
What are the key properties of methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).