(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

C22H20N2O3S — CID 9235506

IUPAC(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc21
InChIInChI=1S/C22H20N2O3S/c25-20(12-18-15-7-1-2-8-16(15)22(26)27-18)24-11-5-6-14(13-24)21-23-17-9-3-4-10-19(17)28-21/h1-4,7-10,14,18H,5-6,11-13H2/t14-,18+/m0/s1
InChIKeyRVRJEFXPVXVLKR-KBXCAEBGSA-N
MW392.48 g/mol
LogP4.30
Rot. Bonds3

About (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 9235506) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID9235506
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc21
InChIInChI=1S/C22H20N2O3S/c25-20(12-18-15-7-1-2-8-16(15)22(26)27-18)24-11-5-6-14(13-24)21-23-17-9-3-4-10-19(17)28-21/h1-4,7-10,14,18H,5-6,11-13H2/t14-,18+/m0/s1
InChIKeyRVRJEFXPVXVLKR-KBXCAEBGSA-N
XLogP4.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 9233536
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 9235506) is (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is O=C1O[C@H](CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc21.
What is the InChIKey of (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is RVRJEFXPVXVLKR-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-20(12-18-15-7-1-2-8-16(15)22(26)27-18)24-11-5-6-14(13-24)21-23-17-9-3-4-10-19(17)28-21/h1-4,7-10,14,18H,5-6,11-13H2/t14-,18+/m0/s1.
What are the key properties of (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 392.48 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 9235506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).