ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate

C12H17BrN2O2S — CID 129350627

IUPACethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ncc(Br)s2)C1
InChIInChI=1S/C12H17BrN2O2S/c1-2-17-12(16)9-4-3-5-15(7-9)8-11-14-6-10(13)18-11/h6,9H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyAIBRGGLWKZTBGM-VIFPVBQESA-N
MW333.25 g/mol
LogP2.68
Rot. Bonds4

About ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 129350627) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
PubChem CID129350627
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Nameethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ncc(Br)s2)C1
InChIInChI=1S/C12H17BrN2O2S/c1-2-17-12(16)9-4-3-5-15(7-9)8-11-14-6-10(13)18-11/h6,9H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyAIBRGGLWKZTBGM-VIFPVBQESA-N
XLogP2.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
ethyl (3R)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 81361290
ethyl 1-[(5-aminothiadiazol-4-yl)methyl]piperidine-3-carboxylate
CID 62176464
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate (CID 129350627) is ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ncc(Br)s2)C1.
What is the InChIKey of ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is AIBRGGLWKZTBGM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-2-17-12(16)9-4-3-5-15(7-9)8-11-14-6-10(13)18-11/h6,9H,2-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 333.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 129350627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).