2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione

C23H21N3O3S — CID 9152719

IUPAC2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H21N3O3S/c27-20-13-16-5-1-2-6-17(16)23(29)26(20)14-21(28)25-11-9-15(10-12-25)22-24-18-7-3-4-8-19(18)30-22/h1-8,15H,9-14H2
InChIKeyBAZLDQDGZZLXTF-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.23
Rot. Bonds3

About 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione

2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9152719) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
PubChem CID9152719
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H21N3O3S/c27-20-13-16-5-1-2-6-17(16)23(29)26(20)14-21(28)25-11-9-15(10-12-25)22-24-18-7-3-4-8-19(18)30-22/h1-8,15H,9-14H2
InChIKeyBAZLDQDGZZLXTF-UHFFFAOYSA-N
XLogP3.23
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione 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

1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
2-(2-morpholin-4-yl-2-oxoethyl)-4H-isoquinoline-1,3-dione
CID 17449767
3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 17401139
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119830419
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (CID 9152719) is 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is O=C(CN1C(=O)Cc2ccccc2C1=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is BAZLDQDGZZLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-20-13-16-5-1-2-6-17(16)23(29)26(20)14-21(28)25-11-9-15(10-12-25)22-24-18-7-3-4-8-19(18)30-22/h1-8,15H,9-14H2.
What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 419.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9152719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).