methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate

C16H25NO3S — CID 116744463

IUPACmethyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC1(c2nc(C(=O)OC)c(C)s2)CCC(C)(C)CC1
InChIInChI=1S/C16H25NO3S/c1-6-20-16(9-7-15(3,4)8-10-16)14-17-12(11(2)21-14)13(18)19-5/h6-10H2,1-5H3
InChIKeyUAFJRHYDWNBFBI-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.07
Rot. Bonds4

About methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116744463) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116744463
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC1(c2nc(C(=O)OC)c(C)s2)CCC(C)(C)CC1
InChIInChI=1S/C16H25NO3S/c1-6-20-16(9-7-15(3,4)8-10-16)14-17-12(11(2)21-14)13(18)19-5/h6-10H2,1-5H3
InChIKeyUAFJRHYDWNBFBI-UHFFFAOYSA-N
XLogP4.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116744473
1-[2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 116777835
ethyl 2-(1-methoxy-3-methylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116744479
ethyl 2-(1-aminocycloheptyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527165
[2-(1-ethoxy-4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]methanol
CID 116782420
[2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 114361180
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
5-acetyl-2-(1-ethoxycyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 106696270
ethyl 5-methyl-2-(1-phenylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 116526208
methyl 5-methyl-2-[(1-methylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 113306887
methyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423035
methyl 2-[(2-methoxy-2-oxoethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423220

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate (CID 116744463) is methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC1(c2nc(C(=O)OC)c(C)s2)CCC(C)(C)CC1.
What is the InChIKey of methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is UAFJRHYDWNBFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-20-16(9-7-15(3,4)8-10-16)14-17-12(11(2)21-14)13(18)19-5/h6-10H2,1-5H3.
What are the key properties of methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116744463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).