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

C23H17ClF3N5O4S — CID 165177225

IUPAC2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5ccccc5Cl)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C23H17ClF3N5O4S/c1-11-15(23(25,26)27)10-14-18(17(11)32(34)35)37-22(29-20(14)33)31-8-6-12(7-9-31)21-28-19(30-36-21)13-4-2-3-5-16(13)24/h2-5,10,12H,6-9H2,1H3
InChIKeyIBUKWQIZFFHNAI-UHFFFAOYSA-N
MW551.93 g/mol
LogP5.98
Rot. Bonds4

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

2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177225) has the molecular formula C23H17ClF3N5O4S and a molecular weight of 551.93 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177225
Molecular FormulaC23H17ClF3N5O4S
Molecular Weight551.93 g/mol
Exact Mass551.06
IUPAC Name2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5ccccc5Cl)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C23H17ClF3N5O4S/c1-11-15(23(25,26)27)10-14-18(17(11)32(34)35)37-22(29-20(14)33)31-8-6-12(7-9-31)21-28-19(30-36-21)13-4-2-3-5-16(13)24/h2-5,10,12H,6-9H2,1H3
InChIKeyIBUKWQIZFFHNAI-UHFFFAOYSA-N
XLogP5.98
TPSA115.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 55.98
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 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177225) is 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5ccccc5Cl)no4)CC3)sc2c1[N+](=O)[O-].
What is the InChIKey of 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is IBUKWQIZFFHNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O4S/c1-11-15(23(25,26)27)10-14-18(17(11)32(34)35)37-22(29-20(14)33)31-8-6-12(7-9-31)21-28-19(30-36-21)13-4-2-3-5-16(13)24/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 551.93 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-7-methyl-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).