4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol

C19H21N3O3S — CID 1131934

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol
SMILESO=S1(=O)N=C(Nc2ccc(O)c(CN3CCCCC3)c2)c2ccccc21
InChIInChI=1S/C19H21N3O3S/c23-17-9-8-15(12-14(17)13-22-10-4-1-5-11-22)20-19-16-6-2-3-7-18(16)26(24,25)21-19/h2-3,6-9,12,23H,1,4-5,10-11,13H2,(H,20,21)
InChIKeyUOWOGGFKPZGUTH-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.94
Rot. Bonds3

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol (PubChem CID 1131934) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol
PubChem CID1131934
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol
SMILESO=S1(=O)N=C(Nc2ccc(O)c(CN3CCCCC3)c2)c2ccccc21
InChIInChI=1S/C19H21N3O3S/c23-17-9-8-15(12-14(17)13-22-10-4-1-5-11-22)20-19-16-6-2-3-7-18(16)26(24,25)21-19/h2-3,6-9,12,23H,1,4-5,10-11,13H2,(H,20,21)
InChIKeyUOWOGGFKPZGUTH-UHFFFAOYSA-N
XLogP2.94
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol (CID 1131934) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol is O=S1(=O)N=C(Nc2ccc(O)c(CN3CCCCC3)c2)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol?
The InChIKey is UOWOGGFKPZGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-17-9-8-15(12-14(17)13-22-10-4-1-5-11-22)20-19-16-6-2-3-7-18(16)26(24,25)21-19/h2-3,6-9,12,23H,1,4-5,10-11,13H2,(H,20,21).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol has a molecular weight of 371.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 1131934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).