4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide

C20H22N2O2S — CID 20899586

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1C
InChIInChI=1S/C20H22N2O2S/c1-14-7-8-16(13-15(14)2)21-19(23)9-10-20(24)22-11-12-25-18-6-4-3-5-17(18)22/h3-8,13H,9-12H2,1-2H3,(H,21,23)
InChIKeyXDZZTRHOMVBOBP-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.16
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 20899586) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID20899586
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1C
InChIInChI=1S/C20H22N2O2S/c1-14-7-8-16(13-15(14)2)21-19(23)9-10-20(24)22-11-12-25-18-6-4-3-5-17(18)22/h3-8,13H,9-12H2,1-2H3,(H,21,23)
InChIKeyXDZZTRHOMVBOBP-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide (CID 20899586) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1C.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is XDZZTRHOMVBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-7-8-16(13-15(14)2)21-19(23)9-10-20(24)22-11-12-25-18-6-4-3-5-17(18)22/h3-8,13H,9-12H2,1-2H3,(H,21,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 354.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 20899586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).