2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C25H21F3N2O2S — CID 146525594

IUPAC2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCC1CN(C(=O)Cc2ccccc2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2S1
InChIInChI=1S/C25H21F3N2O2S/c1-15-14-30(24(31)9-16-5-3-2-4-6-16)22-10-17(7-8-23(22)33-15)25(32)29-13-19-20(27)11-18(26)12-21(19)28/h2-8,10-12,15H,9,13-14H2,1H3,(H,29,32)
InChIKeyGCNQLVFMWBPPDV-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.10
Rot. Bonds5

About 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 146525594) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID146525594
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCC1CN(C(=O)Cc2ccccc2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2S1
InChIInChI=1S/C25H21F3N2O2S/c1-15-14-30(24(31)9-16-5-3-2-4-6-16)22-10-17(7-8-23(22)33-15)25(32)29-13-19-20(27)11-18(26)12-21(19)28/h2-8,10-12,15H,9,13-14H2,1H3,(H,29,32)
InChIKeyGCNQLVFMWBPPDV-UHFFFAOYSA-N
XLogP5.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
CID 169100410
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579035
3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84645577
3-cyclopropyl-1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502804
[2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite
CID 146547052
1-[(3,5-difluorophenyl)methyl]-3-fluoro-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 146592779
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-chromene-6-carboxamide
CID 160622658
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 146525594) is 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is CC1CN(C(=O)Cc2ccccc2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2S1.
What is the InChIKey of 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is GCNQLVFMWBPPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c1-15-14-30(24(31)9-16-5-3-2-4-6-16)22-10-17(7-8-23(22)33-15)25(32)29-13-19-20(27)11-18(26)12-21(19)28/h2-8,10-12,15H,9,13-14H2,1H3,(H,29,32).
What are the key properties of 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146525594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).