[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid

C19H19N2O3PS — CID 70424622

IUPAC[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid
SMILESO=C1CC(c2nc3ccccc3s2)CCN1P(=O)(O)Cc1ccccc1
InChIInChI=1S/C19H19N2O3PS/c22-18-12-15(19-20-16-8-4-5-9-17(16)26-19)10-11-21(18)25(23,24)13-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,24)
InChIKeyJWTRCQMPYULFIP-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.39
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid

[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid (PubChem CID 70424622) has the molecular formula C19H19N2O3PS and a molecular weight of 386.41 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid
PubChem CID70424622
Molecular FormulaC19H19N2O3PS
Molecular Weight386.41 g/mol
Exact Mass386.09
IUPAC Name[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid
SMILESO=C1CC(c2nc3ccccc3s2)CCN1P(=O)(O)Cc1ccccc1
InChIInChI=1S/C19H19N2O3PS/c22-18-12-15(19-20-16-8-4-5-9-17(16)26-19)10-11-21(18)25(23,24)13-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,24)
InChIKeyJWTRCQMPYULFIP-UHFFFAOYSA-N
XLogP4.39
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
CID 9356997
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1301775
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid (CID 70424622) is [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid is O=C1CC(c2nc3ccccc3s2)CCN1P(=O)(O)Cc1ccccc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid?
The InChIKey is JWTRCQMPYULFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O3PS/c22-18-12-15(19-20-16-8-4-5-9-17(16)26-19)10-11-21(18)25(23,24)13-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,24).
What are the key properties of [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid?
[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid has a molecular weight of 386.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid is sourced from PubChem (CID 70424622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).