methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

C16H23NO3S — CID 118009338

IUPACmethyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1csc(C2CCOCC2)n1
InChIInChI=1S/C16H23NO3S/c1-19-16(18)13-5-3-2-4-12(13)14-10-21-15(17-14)11-6-8-20-9-7-11/h10-13H,2-9H2,1H3
InChIKeyKTURPPOIKCZEQO-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118009338) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
PubChem CID118009338
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1csc(C2CCOCC2)n1
InChIInChI=1S/C16H23NO3S/c1-19-16(18)13-5-3-2-4-12(13)14-10-21-15(17-14)11-6-8-20-9-7-11/h10-13H,2-9H2,1H3
InChIKeyKTURPPOIKCZEQO-UHFFFAOYSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
CID 2836320
5-Fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid
CID 118008981
2-[2-(3,3-Difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid
CID 118009055
(1R,2R,5S)-methyl 5-fluoro-2-(2-methylthiazol-4-yl)cyclohexanecarboxylate
CID 118009452
Methyl 5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
CID 118009453
(1R,2R)-Methyl 2-(2-(3,3-difluorocyclobutyl)thiazol-4-yl)cyclohexanecarboxylate
CID 118009496
Methyl 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
CID 118009497
4-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one
CID 91826566
(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one
CID 91826567
(3S,4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one
CID 91826568
4-[2-(3-Oxo-2-oxaspiro[4.5]dec-4-yl)-1,3-thiazol-4-yl]-1-oxaspiro[4.5]decan-2-one
CID 24153878
7,7-Dimethyl-4-(2-methyl-4-thiazolyl)-1,8-dioxaspiro[4.5]decan-2-one
CID 580746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (CID 118009338) is methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1c1csc(C2CCOCC2)n1.
What is the InChIKey of methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The InChIKey is KTURPPOIKCZEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-19-16(18)13-5-3-2-4-12(13)14-10-21-15(17-14)11-6-8-20-9-7-11/h10-13H,2-9H2,1H3.
What are the key properties of methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118009338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).