[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate

C22H22N2O3S — CID 2338941

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S/c25-20(15-27-22(26)21-23-18-8-4-5-9-19(18)28-21)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyPIPMLRCOOOESRA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.93
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate (PubChem CID 2338941) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
PubChem CID2338941
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S/c25-20(15-27-22(26)21-23-18-8-4-5-9-19(18)28-21)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyPIPMLRCOOOESRA-UHFFFAOYSA-N
XLogP3.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16541354
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium
CID 9047538
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
CID 3933058

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate (CID 2338941) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2s1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate?
The InChIKey is PIPMLRCOOOESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-20(15-27-22(26)21-23-18-8-4-5-9-19(18)28-21)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 2338941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).