2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C20H18F3N3OS — CID 134129891

IUPAC2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)15-6-7-17-16(12-15)18(27)24-19(28-17)26-10-8-25(9-11-26)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyQBKPSRRBSWKJMW-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.00
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 134129891) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID134129891
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)15-6-7-17-16(12-15)18(27)24-19(28-17)26-10-8-25(9-11-26)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyQBKPSRRBSWKJMW-UHFFFAOYSA-N
XLogP4.00
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 134129891) is 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one is O=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is QBKPSRRBSWKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-20(22,23)15-6-7-17-16(12-15)18(27)24-19(28-17)26-10-8-25(9-11-26)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 405.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 134129891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).