2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C17H20F3N5O3S — CID 164618618

IUPAC2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCC(C)CNN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C17H20F3N5O3S/c1-10(2)9-21-24-5-3-23(4-6-24)16-22-15(26)12-7-11(17(18,19)20)8-13(25(27)28)14(12)29-16/h7-8,10,21H,3-6,9H2,1-2H3
InChIKeyADLIYHVVIYIZDD-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 164618618) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID164618618
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCC(C)CNN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C17H20F3N5O3S/c1-10(2)9-21-24-5-3-23(4-6-24)16-22-15(26)12-7-11(17(18,19)20)8-13(25(27)28)14(12)29-16/h7-8,10,21H,3-6,9H2,1-2H3
InChIKeyADLIYHVVIYIZDD-UHFFFAOYSA-N
XLogP2.87
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 169441351
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 146000917
2-[4-[(2E)-2-ethoxyiminopropyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155512226
N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide
CID 57387882
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
CID 72700337
8-nitro-2-[(1R)-3-oxo-2,10-diazatricyclo[6.3.1.02,7]dodeca-4,6-dien-10-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 163934929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 164618618) is 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is CC(C)CNN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.
What is the InChIKey of 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is ADLIYHVVIYIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c1-10(2)9-21-24-5-3-23(4-6-24)16-22-15(26)12-7-11(17(18,19)20)8-13(25(27)28)14(12)29-16/h7-8,10,21H,3-6,9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 431.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 164618618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).