ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate

C15H17BrN2O2S — CID 3483086

IUPACethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3cc(Br)ccc3s2)CC1
InChIInChI=1S/C15H17BrN2O2S/c1-2-20-14(19)10-5-7-18(8-6-10)15-17-12-9-11(16)3-4-13(12)21-15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyUZIPNGXCOPBBEX-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.84
Rot. Bonds3

About ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate

ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate (PubChem CID 3483086) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
PubChem CID3483086
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Nameethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3cc(Br)ccc3s2)CC1
InChIInChI=1S/C15H17BrN2O2S/c1-2-20-14(19)10-5-7-18(8-6-10)15-17-12-9-11(16)3-4-13(12)21-15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyUZIPNGXCOPBBEX-UHFFFAOYSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate (CID 3483086) is ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3cc(Br)ccc3s2)CC1.
What is the InChIKey of ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
The InChIKey is UZIPNGXCOPBBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-2-20-14(19)10-5-7-18(8-6-10)15-17-12-9-11(16)3-4-13(12)21-15/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate has a molecular weight of 369.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 3483086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).