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

C22H21N3O3S — CID 9233536

IUPAC4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21N3O3S/c26-20(13-25-17-8-2-3-9-18(17)28-14-21(25)27)24-11-5-6-15(12-24)22-23-16-7-1-4-10-19(16)29-22/h1-4,7-10,15H,5-6,11-14H2/t15-/m0/s1
InChIKeyHUIMIGOEFGOGII-HNNXBMFYSA-N
MW407.50 g/mol
LogP3.43
Rot. Bonds3

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

4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 9233536) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID9233536
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21N3O3S/c26-20(13-25-17-8-2-3-9-18(17)28-14-21(25)27)24-11-5-6-15(12-24)22-23-16-7-1-4-10-19(16)29-22/h1-4,7-10,15H,5-6,11-14H2/t15-/m0/s1
InChIKeyHUIMIGOEFGOGII-HNNXBMFYSA-N
XLogP3.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9224006
4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 138996519
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
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
4-[2-oxo-2-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 29151106
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-[(2R)-oxolan-2-yl]ethanone
CID 94124003
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 8576352
(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 9235506

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 9233536) is 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is HUIMIGOEFGOGII-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-20(13-25-17-8-2-3-9-18(17)28-14-21(25)27)24-11-5-6-15(12-24)22-23-16-7-1-4-10-19(16)29-22/h1-4,7-10,15H,5-6,11-14H2/t15-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 407.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 9233536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).