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

C20H22N2O2S — CID 20899612

IUPACN-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2S1
InChIInChI=1S/C20H22N2O2S/c1-15-14-22(17-9-5-6-10-18(17)25-15)20(24)12-11-19(23)21-13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,23)
InChIKeyKQYOTEXRQXDCRP-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.61
Rot. Bonds5

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

N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899612) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899612
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2S1
InChIInChI=1S/C20H22N2O2S/c1-15-14-22(17-9-5-6-10-18(17)25-15)20(24)12-11-19(23)21-13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,23)
InChIKeyKQYOTEXRQXDCRP-UHFFFAOYSA-N
XLogP3.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899612) is N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2S1.
What is the InChIKey of N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is KQYOTEXRQXDCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-14-22(17-9-5-6-10-18(17)25-15)20(24)12-11-19(23)21-13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,23).
What are the key properties of N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 354.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).