ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate

C17H21FN2O2S — CID 67691595

IUPACethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(c2snc3cc(F)ccc23)CC1
InChIInChI=1S/C17H21FN2O2S/c1-2-22-16(21)7-10-20-8-5-12(6-9-20)17-14-4-3-13(18)11-15(14)19-23-17/h3-4,11-12H,2,5-10H2,1H3
InChIKeyFKGZLIHXHYMYLP-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate

ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate (PubChem CID 67691595) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate
PubChem CID67691595
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nameethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(c2snc3cc(F)ccc23)CC1
InChIInChI=1S/C17H21FN2O2S/c1-2-22-16(21)7-10-20-8-5-12(6-9-20)17-14-4-3-13(18)11-15(14)19-23-17/h3-4,11-12H,2,5-10H2,1H3
InChIKeyFKGZLIHXHYMYLP-UHFFFAOYSA-N
XLogP3.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate 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 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate (CID 67691595) is ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(c2snc3cc(F)ccc23)CC1.
What is the InChIKey of ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate?
The InChIKey is FKGZLIHXHYMYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-2-22-16(21)7-10-20-8-5-12(6-9-20)17-14-4-3-13(18)11-15(14)19-23-17/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate?
ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate has a molecular weight of 336.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6-fluoro-2,1-benzothiazol-3-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 67691595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).