4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol

C21H23ClFN3O2S — CID 87543148

IUPAC4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)c(F)cc1O
InChIInChI=1S/C21H23ClFN3O2S/c1-2-28-19-9-13(16(23)11-18(19)27)12-26-7-5-15(6-8-26)24-21-25-17-4-3-14(22)10-20(17)29-21/h3-4,9-11,15,27H,2,5-8,12H2,1H3,(H,24,25)
InChIKeyMDDZBJKWPFLZKS-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.27
Rot. Bonds6

About 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol

4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol (PubChem CID 87543148) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol.

Molecular Properties

Compound Name4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol
PubChem CID87543148
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)c(F)cc1O
InChIInChI=1S/C21H23ClFN3O2S/c1-2-28-19-9-13(16(23)11-18(19)27)12-26-7-5-15(6-8-26)24-21-25-17-4-3-14(22)10-20(17)29-21/h3-4,9-11,15,27H,2,5-8,12H2,1H3,(H,24,25)
InChIKeyMDDZBJKWPFLZKS-UHFFFAOYSA-N
XLogP5.27
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol 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 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol?
The IUPAC name of 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol (CID 87543148) is 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol.
What is the SMILES notation for 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol?
The canonical SMILES for 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol is CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)c(F)cc1O.
What is the InChIKey of 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol?
The InChIKey is MDDZBJKWPFLZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-2-28-19-9-13(16(23)11-18(19)27)12-26-7-5-15(6-8-26)24-21-25-17-4-3-14(22)10-20(17)29-21/h3-4,9-11,15,27H,2,5-8,12H2,1H3,(H,24,25).
What are the key properties of 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol?
4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol has a molecular weight of 435.95 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol is sourced from PubChem (CID 87543148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).