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

C21H16F3N7O4S — CID 165177213

IUPAC7-methyl-8-nitro-2-[4-(3-pyrimidin-2-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(-c5ncccn5)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N7O4S/c1-10-13(21(22,23)24)9-12-15(14(10)31(33)34)36-20(28-18(12)32)30-7-3-11(4-8-30)19-27-17(29-35-19)16-25-5-2-6-26-16/h2,5-6,9,11H,3-4,7-8H2,1H3
InChIKeyBUGMCRJRQXIUKW-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.12
Rot. Bonds4

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

7-methyl-8-nitro-2-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177213) has the molecular formula C21H16F3N7O4S and a molecular weight of 519.47 g/mol. Its IUPAC name is 7-methyl-8-nitro-2-[4-(3-pyrimidin-2-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177213
Molecular FormulaC21H16F3N7O4S
Molecular Weight519.47 g/mol
Exact Mass519.09
IUPAC Name7-methyl-8-nitro-2-[4-(3-pyrimidin-2-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(-c5ncccn5)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N7O4S/c1-10-13(21(22,23)24)9-12-15(14(10)31(33)34)36-20(28-18(12)32)30-7-3-11(4-8-30)19-27-17(29-35-19)16-25-5-2-6-26-16/h2,5-6,9,11H,3-4,7-8H2,1H3
InChIKeyBUGMCRJRQXIUKW-UHFFFAOYSA-N
XLogP4.12
TPSA141.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-pyrimidin-2-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177213) is 7-methyl-8-nitro-2-[4-(3-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-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(-c5ncccn5)no4)CC3)sc2c1[N+](=O)[O-].
What is the InChIKey of 7-methyl-8-nitro-2-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is BUGMCRJRQXIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O4S/c1-10-13(21(22,23)24)9-12-15(14(10)31(33)34)36-20(28-18(12)32)30-7-3-11(4-8-30)19-27-17(29-35-19)16-25-5-2-6-26-16/h2,5-6,9,11H,3-4,7-8H2,1H3.
What are the key properties of 7-methyl-8-nitro-2-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
7-methyl-8-nitro-2-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 519.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-nitro-2-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).