5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C23H26N2O2S — CID 20881599

IUPAC5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2ccccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O2S/c26-22-12-15-28-21-9-5-4-8-20(21)25(22)17-23(27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
InChIKeyIILQEDBHQIFNHT-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.00
Rot. Bonds4

About 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 20881599) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID20881599
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2ccccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O2S/c26-22-12-15-28-21-9-5-4-8-20(21)25(22)17-23(27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
InChIKeyIILQEDBHQIFNHT-UHFFFAOYSA-N
XLogP4.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9204510
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
N-benzyl-4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 22579772
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 5182758
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 20881599) is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is O=C(CN1C(=O)CCSc2ccccc21)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is IILQEDBHQIFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-22-12-15-28-21-9-5-4-8-20(21)25(22)17-23(27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2.
What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 394.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).