4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide

C20H22N2O2S — CID 4090590

IUPAC4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C20H22N2O2S/c1-3-14(2)21-20(24)16-9-10-18-17(11-16)22(19(23)13-25-18)12-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyAFKZDDSWLHBPMB-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.85
Rot. Bonds5

About 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide

4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4090590) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4090590
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C20H22N2O2S/c1-3-14(2)21-20(24)16-9-10-18-17(11-16)22(19(23)13-25-18)12-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyAFKZDDSWLHBPMB-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4090590) is 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide is CCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2.
What is the InChIKey of 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is AFKZDDSWLHBPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-14(2)21-20(24)16-9-10-18-17(11-16)22(19(23)13-25-18)12-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,24).
What are the key properties of 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-butan-2-yl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4090590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).