2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile

C19H19F3N4OS — CID 155294865

IUPAC2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCC4)CC3)sc12
InChIInChI=1S/C19H19F3N4OS/c20-19(21,22)14-8-13(10-23)16-15(9-14)17(27)24-18(28-16)26-6-4-25(5-7-26)11-12-2-1-3-12/h8-9,12H,1-7,11H2
InChIKeyVBZSMLGRSACTJI-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.47
Rot. Bonds3

About 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile

2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile (PubChem CID 155294865) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile
PubChem CID155294865
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCC4)CC3)sc12
InChIInChI=1S/C19H19F3N4OS/c20-19(21,22)14-8-13(10-23)16-15(9-14)17(27)24-18(28-16)26-6-4-25(5-7-26)11-12-2-1-3-12/h8-9,12H,1-7,11H2
InChIKeyVBZSMLGRSACTJI-UHFFFAOYSA-N
XLogP3.47
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile?
The IUPAC name of 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile (CID 155294865) is 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile.
What is the SMILES notation for 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile?
The canonical SMILES for 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile is N#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCC4)CC3)sc12.
What is the InChIKey of 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile?
The InChIKey is VBZSMLGRSACTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c20-19(21,22)14-8-13(10-23)16-15(9-14)17(27)24-18(28-16)26-6-4-25(5-7-26)11-12-2-1-3-12/h8-9,12H,1-7,11H2.
What are the key properties of 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile?
2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile has a molecular weight of 408.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile is sourced from PubChem (CID 155294865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).