7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C21H22F3N5O4S — CID 165177226

IUPAC7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(CC(C)C)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C21H22F3N5O4S/c1-10(2)8-15-25-19(33-27-15)12-4-6-28(7-5-12)20-26-18(30)13-9-14(21(22,23)24)11(3)16(29(31)32)17(13)34-20/h9-10,12H,4-8H2,1-3H3
InChIKeySIUADZRTWGSLSY-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.86
Rot. Bonds5

About 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177226) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177226
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(CC(C)C)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C21H22F3N5O4S/c1-10(2)8-15-25-19(33-27-15)12-4-6-28(7-5-12)20-26-18(30)13-9-14(21(22,23)24)11(3)16(29(31)32)17(13)34-20/h9-10,12H,4-8H2,1-3H3
InChIKeySIUADZRTWGSLSY-UHFFFAOYSA-N
XLogP4.86
TPSA115.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177226) is 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(CC(C)C)no4)CC3)sc2c1[N+](=O)[O-].
What is the InChIKey of 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is SIUADZRTWGSLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-10(2)8-15-25-19(33-27-15)12-4-6-28(7-5-12)20-26-18(30)13-9-14(21(22,23)24)11(3)16(29(31)32)17(13)34-20/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 497.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).