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

C24H20F3N5O4S — CID 165177215

IUPAC7-methyl-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1ccc(-c2noc(C3CCN(c4nc(=O)c5cc(C(F)(F)F)c(C)c([N+](=O)[O-])c5s4)CC3)n2)cc1
InChIInChI=1S/C24H20F3N5O4S/c1-12-3-5-14(6-4-12)20-28-22(36-30-20)15-7-9-31(10-8-15)23-29-21(33)16-11-17(24(25,26)27)13(2)18(32(34)35)19(16)37-23/h3-6,11,15H,7-10H2,1-2H3
InChIKeyHAWQKRYTGSAABN-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.63
Rot. Bonds4

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

7-methyl-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177215) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is 7-methyl-2-[4-[3-(4-methylphenyl)-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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177215
Molecular FormulaC24H20F3N5O4S
Molecular Weight531.52 g/mol
Exact Mass531.12
IUPAC Name7-methyl-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1ccc(-c2noc(C3CCN(c4nc(=O)c5cc(C(F)(F)F)c(C)c([N+](=O)[O-])c5s4)CC3)n2)cc1
InChIInChI=1S/C24H20F3N5O4S/c1-12-3-5-14(6-4-12)20-28-22(36-30-20)15-7-9-31(10-8-15)23-29-21(33)16-11-17(24(25,26)27)13(2)18(32(34)35)19(16)37-23/h3-6,11,15H,7-10H2,1-2H3
InChIKeyHAWQKRYTGSAABN-UHFFFAOYSA-N
XLogP5.63
TPSA115.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.63
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-(4-methylphenyl)-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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177215) is 7-methyl-2-[4-[3-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1ccc(-c2noc(C3CCN(c4nc(=O)c5cc(C(F)(F)F)c(C)c([N+](=O)[O-])c5s4)CC3)n2)cc1.
What is the InChIKey of 7-methyl-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is HAWQKRYTGSAABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c1-12-3-5-14(6-4-12)20-28-22(36-30-20)15-7-9-31(10-8-15)23-29-21(33)16-11-17(24(25,26)27)13(2)18(32(34)35)19(16)37-23/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 7-methyl-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
7-methyl-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 531.52 g/mol, XLogP of 5.63, 4 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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).