2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

C27H27FN2O2S — CID 3607173

IUPAC2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)C(C(C)C(=O)NCc3ccc(F)cc3)Sc3ccccc32)c1
InChIInChI=1S/C27H27FN2O2S/c1-17-8-9-18(2)21(14-17)16-30-23-6-4-5-7-24(23)33-25(27(30)32)19(3)26(31)29-15-20-10-12-22(28)13-11-20/h4-14,19,25H,15-16H2,1-3H3,(H,29,31)
InChIKeyADOWNNPGXUPYQT-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.40
Rot. Bonds6

About 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 3607173) has the molecular formula C27H27FN2O2S and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID3607173
Molecular FormulaC27H27FN2O2S
Molecular Weight462.59 g/mol
Exact Mass462.18
IUPAC Name2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)C(C(C)C(=O)NCc3ccc(F)cc3)Sc3ccccc32)c1
InChIInChI=1S/C27H27FN2O2S/c1-17-8-9-18(2)21(14-17)16-30-23-6-4-5-7-24(23)33-25(27(30)32)19(3)26(31)29-15-20-10-12-22(28)13-11-20/h4-14,19,25H,15-16H2,1-3H3,(H,29,31)
InChIKeyADOWNNPGXUPYQT-UHFFFAOYSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 3607173) is 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is Cc1ccc(C)c(CN2C(=O)C(C(C)C(=O)NCc3ccc(F)cc3)Sc3ccccc32)c1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is ADOWNNPGXUPYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2S/c1-17-8-9-18(2)21(14-17)16-30-23-6-4-5-7-24(23)33-25(27(30)32)19(3)26(31)29-15-20-10-12-22(28)13-11-20/h4-14,19,25H,15-16H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 462.59 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 3607173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).