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

C22H20N4O2S — CID 41112764

IUPAC3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O2S/c27-20(13-25-14-23-16-8-2-1-7-15(16)22(25)28)26-12-6-5-10-18(26)21-24-17-9-3-4-11-19(17)29-21/h1-4,7-9,11,14,18H,5-6,10,12-13H2/t18-/m0/s1
InChIKeyOXTGKJSQXWQHDG-SFHVURJKSA-N
MW404.50 g/mol
LogP3.76
Rot. Bonds3

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

3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 41112764) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID41112764
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O2S/c27-20(13-25-14-23-16-8-2-1-7-15(16)22(25)28)26-12-6-5-10-18(26)21-24-17-9-3-4-11-19(17)29-21/h1-4,7-9,11,14,18H,5-6,10,12-13H2/t18-/m0/s1
InChIKeyOXTGKJSQXWQHDG-SFHVURJKSA-N
XLogP3.76
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]quinazolin-4-one
CID 97150651
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
3-[2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 70771844
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 97117905
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 41105391
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 41112764) is 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is OXTGKJSQXWQHDG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-20(13-25-14-23-16-8-2-1-7-15(16)22(25)28)26-12-6-5-10-18(26)21-24-17-9-3-4-11-19(17)29-21/h1-4,7-9,11,14,18H,5-6,10,12-13H2/t18-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 404.50 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 41112764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).