4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C25H24N2O2S — CID 4156784

IUPAC4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)CS3)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-6-8-19(9-7-17)14-26-25(29)21-10-11-23-22(13-21)27(24(28)16-30-23)15-20-5-3-4-18(2)12-20/h3-13H,14-16H2,1-2H3,(H,26,29)
InChIKeyLSTPWDYWZJZPMI-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.87
Rot. Bonds5

About 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4156784) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4156784
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)CS3)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-6-8-19(9-7-17)14-26-25(29)21-10-11-23-22(13-21)27(24(28)16-30-23)15-20-5-3-4-18(2)12-20/h3-13H,14-16H2,1-2H3,(H,26,29)
InChIKeyLSTPWDYWZJZPMI-UHFFFAOYSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4156784) is 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)CS3)cc1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is LSTPWDYWZJZPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-6-8-19(9-7-17)14-26-25(29)21-10-11-23-22(13-21)27(24(28)16-30-23)15-20-5-3-4-18(2)12-20/h3-13H,14-16H2,1-2H3,(H,26,29).
What are the key properties of 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4156784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).