2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one

C21H22ClN3O2S — CID 71888077

IUPAC2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(Nc2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O2S/c22-14-6-7-18-17(12-14)24-21(27)19(28-18)13-20(26)25-10-8-16(9-11-25)23-15-4-2-1-3-5-15/h1-7,12,16,19,23H,8-11,13H2,(H,24,27)
InChIKeyXZHXJAVTKLLCDE-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.25
Rot. Bonds4

About 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one

2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one (PubChem CID 71888077) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
PubChem CID71888077
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(Nc2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O2S/c22-14-6-7-18-17(12-14)24-21(27)19(28-18)13-20(26)25-10-8-16(9-11-25)23-15-4-2-1-3-5-15/h1-7,12,16,19,23H,8-11,13H2,(H,24,27)
InChIKeyXZHXJAVTKLLCDE-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one (CID 71888077) is 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(Nc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The InChIKey is XZHXJAVTKLLCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c22-14-6-7-18-17(12-14)24-21(27)19(28-18)13-20(26)25-10-8-16(9-11-25)23-15-4-2-1-3-5-15/h1-7,12,16,19,23H,8-11,13H2,(H,24,27).
What are the key properties of 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one has a molecular weight of 415.95 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71888077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).