3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one

C23H22N4O2S — CID 17470334

IUPAC3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(=O)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C23H22N4O2S/c1-15-24-18-9-3-2-8-17(18)23(29)27(15)14-21(28)26-12-6-7-16(13-26)22-25-19-10-4-5-11-20(19)30-22/h2-5,8-11,16H,6-7,12-14H2,1H3
InChIKeyOHCIELXRWCOGCG-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.72
Rot. Bonds3

About 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one

3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one (PubChem CID 17470334) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
PubChem CID17470334
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(=O)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C23H22N4O2S/c1-15-24-18-9-3-2-8-17(18)23(29)27(15)14-21(28)26-12-6-7-16(13-26)22-25-19-10-4-5-11-20(19)30-22/h2-5,8-11,16H,6-7,12-14H2,1H3
InChIKeyOHCIELXRWCOGCG-UHFFFAOYSA-N
XLogP3.72
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one 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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 41157222
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135622289
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 97269250
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one (CID 17470334) is 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1CC(=O)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one?
The InChIKey is OHCIELXRWCOGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-24-18-9-3-2-8-17(18)23(29)27(15)14-21(28)26-12-6-7-16(13-26)22-25-19-10-4-5-11-20(19)30-22/h2-5,8-11,16H,6-7,12-14H2,1H3.
What are the key properties of 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one?
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 17470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).