methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

C11H16N2O2S — CID 115384916

IUPACmethyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2nccs2)C1
InChIInChI=1S/C11H16N2O2S/c1-15-11(14)9-3-2-5-13(7-9)8-10-12-4-6-16-10/h4,6,9H,2-3,5,7-8H2,1H3/t9-/m0/s1
InChIKeyDBHJFRRELQQQIU-VIFPVBQESA-N
MW240.33 g/mol
LogP1.53
Rot. Bonds3

About methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 115384916) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
PubChem CID115384916
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2nccs2)C1
InChIInChI=1S/C11H16N2O2S/c1-15-11(14)9-3-2-5-13(7-9)8-10-12-4-6-16-10/h4,6,9H,2-3,5,7-8H2,1H3/t9-/m0/s1
InChIKeyDBHJFRRELQQQIU-VIFPVBQESA-N
XLogP1.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
(3S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 25482833
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
methyl (3S)-1-(1,2-oxazol-5-ylmethyl)piperidine-3-carboxylate
CID 79046872
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
methyl (3S)-1-[(5-chloropyrazin-2-yl)methyl]piperidine-3-carboxylate
CID 103055325
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
methyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 79046296
methyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104956290
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate (CID 115384916) is methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(Cc2nccs2)C1.
What is the InChIKey of methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is DBHJFRRELQQQIU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-15-11(14)9-3-2-5-13(7-9)8-10-12-4-6-16-10/h4,6,9H,2-3,5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 240.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 115384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).