4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol

C21H25N3O2S — CID 24740640

IUPAC4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O
InChIInChI=1S/C21H25N3O2S/c1-2-26-19-13-15(7-8-18(19)25)14-24-11-9-16(10-12-24)22-21-23-17-5-3-4-6-20(17)27-21/h3-8,13,16,25H,2,9-12,14H2,1H3,(H,22,23)
InChIKeyWUCQCYLIHDOYIX-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.48
Rot. Bonds6

About 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol

4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol (PubChem CID 24740640) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol
PubChem CID24740640
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O
InChIInChI=1S/C21H25N3O2S/c1-2-26-19-13-15(7-8-18(19)25)14-24-11-9-16(10-12-24)22-21-23-17-5-3-4-6-20(17)27-21/h3-8,13,16,25H,2,9-12,14H2,1H3,(H,22,23)
InChIKeyWUCQCYLIHDOYIX-UHFFFAOYSA-N
XLogP4.48
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol 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-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol (CID 24740640) is 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol is CCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol?
The InChIKey is WUCQCYLIHDOYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-26-19-13-15(7-8-18(19)25)14-24-11-9-16(10-12-24)22-21-23-17-5-3-4-6-20(17)27-21/h3-8,13,16,25H,2,9-12,14H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol?
4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol has a molecular weight of 383.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-ethoxyphenol is sourced from PubChem (CID 24740640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).