methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate

C14H22N2O2S — CID 113307228

IUPACmethyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCC1CCCN(c2nc(C(=O)OC)c(C)s2)CC1
InChIInChI=1S/C14H22N2O2S/c1-4-11-6-5-8-16(9-7-11)14-15-12(10(2)19-14)13(17)18-3/h11H,4-9H2,1-3H3
InChIKeyGIJNINWKJFNMCB-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 113307228) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID113307228
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCC1CCCN(c2nc(C(=O)OC)c(C)s2)CC1
InChIInChI=1S/C14H22N2O2S/c1-4-11-6-5-8-16(9-7-11)14-15-12(10(2)19-14)13(17)18-3/h11H,4-9H2,1-3H3
InChIKeyGIJNINWKJFNMCB-UHFFFAOYSA-N
XLogP3.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424528
methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424355
methyl 2-(2-ethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306720
methyl 2-(3-ethylpiperidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570547
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
ethyl 5-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526769
methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 82751409
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 107226706
1-[2-(4-ethylpiperidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62750988
ethyl 5-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526449
methyl 5-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
CID 115424829
methyl 5-amino-6-(4-ethylazepan-1-yl)pyridine-2-carboxylate
CID 114406752

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 113307228) is methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCC1CCCN(c2nc(C(=O)OC)c(C)s2)CC1.
What is the InChIKey of methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is GIJNINWKJFNMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-11-6-5-8-16(9-7-11)14-15-12(10(2)19-14)13(17)18-3/h11H,4-9H2,1-3H3.
What are the key properties of methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 282.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113307228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).