2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide

C18H12F3N3O2S — CID 146579035

IUPAC2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESN#CCC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2NC1=O
InChIInChI=1S/C18H12F3N3O2S/c19-10-6-12(20)11(13(21)7-10)8-23-17(25)9-1-2-15-14(5-9)24-18(26)16(27-15)3-4-22/h1-2,5-7,16H,3,8H2,(H,23,25)(H,24,26)
InChIKeyAAFJOOYPISCIEQ-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.36
Rot. Bonds4

About 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide

2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 146579035) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID146579035
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Name2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESN#CCC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2NC1=O
InChIInChI=1S/C18H12F3N3O2S/c19-10-6-12(20)11(13(21)7-10)8-23-17(25)9-1-2-15-14(5-9)24-18(26)16(27-15)3-4-22/h1-2,5-7,16H,3,8H2,(H,23,25)(H,24,26)
InChIKeyAAFJOOYPISCIEQ-UHFFFAOYSA-N
XLogP3.36
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide (CID 146579035) is 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide is N#CCC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2NC1=O.
What is the InChIKey of 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is AAFJOOYPISCIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c19-10-6-12(20)11(13(21)7-10)8-23-17(25)9-1-2-15-14(5-9)24-18(26)16(27-15)3-4-22/h1-2,5-7,16H,3,8H2,(H,23,25)(H,24,26).
What are the key properties of 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 391.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146579035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).