ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate

C12H17ClN2O2S — CID 2764176

IUPACethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-2-17-11(16)9-3-5-15(6-4-9)8-10-7-14-12(13)18-10/h7,9H,2-6,8H2,1H3
InChIKeyDAQCHNGBKLPNNQ-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.57
Rot. Bonds4

About ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate (PubChem CID 2764176) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
PubChem CID2764176
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Nameethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-2-17-11(16)9-3-5-15(6-4-9)8-10-7-14-12(13)18-10/h7,9H,2-6,8H2,1H3
InChIKeyDAQCHNGBKLPNNQ-UHFFFAOYSA-N
XLogP2.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate (CID 2764176) is ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate?
The InChIKey is DAQCHNGBKLPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-2-17-11(16)9-3-5-15(6-4-9)8-10-7-14-12(13)18-10/h7,9H,2-6,8H2,1H3.
What are the key properties of ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate has a molecular weight of 288.80 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2764176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).