2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C21H20F3N3OS — CID 134130783

IUPAC2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1ccc(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)cc1
InChIInChI=1S/C21H20F3N3OS/c1-14-2-4-15(5-3-14)13-26-8-10-27(11-9-26)20-25-19(28)17-12-16(21(22,23)24)6-7-18(17)29-20/h2-7,12H,8-11,13H2,1H3
InChIKeyVMJUQQFDOSYSLC-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.31
Rot. Bonds3

About 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 134130783) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID134130783
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1ccc(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)cc1
InChIInChI=1S/C21H20F3N3OS/c1-14-2-4-15(5-3-14)13-26-8-10-27(11-9-26)20-25-19(28)17-12-16(21(22,23)24)6-7-18(17)29-20/h2-7,12H,8-11,13H2,1H3
InChIKeyVMJUQQFDOSYSLC-UHFFFAOYSA-N
XLogP4.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 134130783) is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1ccc(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is VMJUQQFDOSYSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-14-2-4-15(5-3-14)13-26-8-10-27(11-9-26)20-25-19(28)17-12-16(21(22,23)24)6-7-18(17)29-20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 419.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 134130783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).