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

C22H17F3N6O4S — CID 165177248

IUPAC7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5cccnc5)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C22H17F3N6O4S/c1-11-15(22(23,24)25)9-14-17(16(11)31(33)34)36-21(28-19(14)32)30-7-4-12(5-8-30)20-27-18(29-35-20)13-3-2-6-26-10-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyIZNBLCCFKBFYDG-UHFFFAOYSA-N
MW518.48 g/mol
LogP4.72
Rot. Bonds4

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

7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177248) has the molecular formula C22H17F3N6O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177248
Molecular FormulaC22H17F3N6O4S
Molecular Weight518.48 g/mol
Exact Mass518.10
IUPAC Name7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5cccnc5)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C22H17F3N6O4S/c1-11-15(22(23,24)25)9-14-17(16(11)31(33)34)36-21(28-19(14)32)30-7-4-12(5-8-30)20-27-18(29-35-20)13-3-2-6-26-10-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyIZNBLCCFKBFYDG-UHFFFAOYSA-N
XLogP4.72
TPSA128.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177248) is 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5cccnc5)no4)CC3)sc2c1[N+](=O)[O-].
What is the InChIKey of 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is IZNBLCCFKBFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4S/c1-11-15(22(23,24)25)9-14-17(16(11)31(33)34)36-21(28-19(14)32)30-7-4-12(5-8-30)20-27-18(29-35-20)13-3-2-6-26-10-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3.
What are the key properties of 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 518.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).