4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one

C23H21N3O2S — CID 55759750

IUPAC4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(C(=O)N2CCCCC2c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C23H21N3O2S/c1-25-18-10-4-2-8-15(18)16(14-21(25)27)23(28)26-13-7-6-11-19(26)22-24-17-9-3-5-12-20(17)29-22/h2-5,8-10,12,14,19H,6-7,11,13H2,1H3
InChIKeyYCASBUIXLNLYMM-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.52
Rot. Bonds2

About 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one

4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one (PubChem CID 55759750) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
PubChem CID55759750
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(C(=O)N2CCCCC2c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C23H21N3O2S/c1-25-18-10-4-2-8-15(18)16(14-21(25)27)23(28)26-13-7-6-11-19(26)22-24-17-9-3-5-12-20(17)29-22/h2-5,8-10,12,14,19H,6-7,11,13H2,1H3
InChIKeyYCASBUIXLNLYMM-UHFFFAOYSA-N
XLogP4.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 55415894
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 55582095
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one (CID 55759750) is 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one is Cn1c(=O)cc(C(=O)N2CCCCC2c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one?
The InChIKey is YCASBUIXLNLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-25-18-10-4-2-8-15(18)16(14-21(25)27)23(28)26-13-7-6-11-19(26)22-24-17-9-3-5-12-20(17)29-22/h2-5,8-10,12,14,19H,6-7,11,13H2,1H3.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one?
4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one is sourced from PubChem (CID 55759750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).