2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C22H26F3N5O4S — CID 155539792

IUPAC2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)[C@H](C)C2)CC1
InChIInChI=1S/C22H26F3N5O4S/c1-13-11-28(12-14-3-5-16(6-4-14)27-34-2)7-8-29(13)21-26-20(31)17-9-15(22(23,24)25)10-18(30(32)33)19(17)35-21/h9-10,13-14H,3-8,11-12H2,1-2H3/b27-16-/t13-,14?/m1/s1
InChIKeyQWHBCSUGSNXUPQ-RKRQSSQFSA-N
MW513.54 g/mol
LogP4.29
Rot. Bonds5

About 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 155539792) has the molecular formula C22H26F3N5O4S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID155539792
Molecular FormulaC22H26F3N5O4S
Molecular Weight513.54 g/mol
Exact Mass513.17
IUPAC Name2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)[C@H](C)C2)CC1
InChIInChI=1S/C22H26F3N5O4S/c1-13-11-28(12-14-3-5-16(6-4-14)27-34-2)7-8-29(13)21-26-20(31)17-9-15(22(23,24)25)10-18(30(32)33)19(17)35-21/h9-10,13-14H,3-8,11-12H2,1-2H3/b27-16-/t13-,14?/m1/s1
InChIKeyQWHBCSUGSNXUPQ-RKRQSSQFSA-N
XLogP4.29
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
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
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile
CID 155294865
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate
CID 162653272
[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate
CID 164621820
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 155539792) is 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)[C@H](C)C2)CC1.
What is the InChIKey of 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is QWHBCSUGSNXUPQ-RKRQSSQFSA-N. The full InChI is InChI=1S/C22H26F3N5O4S/c1-13-11-28(12-14-3-5-16(6-4-14)27-34-2)7-8-29(13)21-26-20(31)17-9-15(22(23,24)25)10-18(30(32)33)19(17)35-21/h9-10,13-14H,3-8,11-12H2,1-2H3/b27-16-/t13-,14?/m1/s1.
What are the key properties of 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 513.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 155539792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).