4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide

C20H22N2O2S — CID 16018999

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(2-methylphenyl)methyl]-4-oxobutanamide
SMILESCC1=CC=CC=C1CNC(=O)CCC(=O)N2CCSC3=CC=CC=C32
InChIInChI=1S/C20H22N2O2S/c1-15-6-2-3-7-16(15)14-21-19(23)10-11-20(24)22-12-13-25-18-9-5-4-8-17(18)22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyKEMHNVBIMOAVMG-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.60
Rot. Bonds5

About 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide

4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide (PubChem CID 16018999) has the molecular formula C20H22N2O2S and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(2-methylphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide
PubChem CID16018999
Molecular FormulaC20H22N2O2S
Molecular Weight354.50 g/mol
Exact Mass354.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(2-methylphenyl)methyl]-4-oxobutanamide
SMILESCC1=CC=CC=C1CNC(=O)CCC(=O)N2CCSC3=CC=CC=C32
InChIInChI=1S/C20H22N2O2S/c1-15-6-2-3-7-16(15)14-21-19(23)10-11-20(24)22-12-13-25-18-9-5-4-8-17(18)22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyKEMHNVBIMOAVMG-UHFFFAOYSA-N
XLogP2.60
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity471

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide (CID 16018999) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(2-methylphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide is CC1=CC=CC=C1CNC(=O)CCC(=O)N2CCSC3=CC=CC=C32.
What is the InChIKey of 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide?
The InChIKey is KEMHNVBIMOAVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-6-2-3-7-16(15)14-21-19(23)10-11-20(24)22-12-13-25-18-9-5-4-8-17(18)22/h2-9H,10-14H2,1H3,(H,21,23).
What are the key properties of 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide?
4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide has a molecular weight of 354.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 16018999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).