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

C13H20N2O2S — CID 80570330

IUPACmethyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCCCCC2)nc1C
InChIInChI=1S/C13H20N2O2S/c1-10-11(12(16)17-2)18-13(14-10)15-8-6-4-3-5-7-9-15/h3-9H2,1-2H3
InChIKeyOBCRYXAEBLBRQV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.01
Rot. Bonds2

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

methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 80570330) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID80570330
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCCCCC2)nc1C
InChIInChI=1S/C13H20N2O2S/c1-10-11(12(16)17-2)18-13(14-10)15-8-6-4-3-5-7-9-15/h3-9H2,1-2H3
InChIKeyOBCRYXAEBLBRQV-UHFFFAOYSA-N
XLogP3.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 12856243
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
methyl 2-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569455
methyl 2-(3-ethylpiperidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570547
methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride
CID 167828237
methyl 4-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-5-carboxylate
CID 154752871
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 65281664
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63626853
1-[2-(4,4-dimethylazepan-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 65286872
methyl 2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-6-carboxylate
CID 91824680
methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 110277637

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 80570330) is methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCCCCCC2)nc1C.
What is the InChIKey of methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OBCRYXAEBLBRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-11(12(16)17-2)18-13(14-10)15-8-6-4-3-5-7-9-15/h3-9H2,1-2H3.
What are the key properties of methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80570330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).