4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one

C23H26N2O2S — CID 3460691

IUPAC4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C(CCN1C(=O)CSc2ccccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O2S/c26-22(12-15-25-20-8-4-5-9-21(20)28-17-23(25)27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
InChIKeyBFOIWWTYYRLASL-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.00
Rot. Bonds5

About 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one

4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one (PubChem CID 3460691) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
PubChem CID3460691
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C(CCN1C(=O)CSc2ccccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O2S/c26-22(12-15-25-20-8-4-5-9-21(20)28-17-23(25)27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
InChIKeyBFOIWWTYYRLASL-UHFFFAOYSA-N
XLogP4.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one (CID 3460691) is 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one is O=C(CCN1C(=O)CSc2ccccc21)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The InChIKey is BFOIWWTYYRLASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-22(12-15-25-20-8-4-5-9-21(20)28-17-23(25)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 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one has a molecular weight of 394.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3460691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).