4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C21H24N2O3S — CID 5308108

IUPAC4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O
InChIInChI=1S/C21H24N2O3S/c1-15(2)10-11-22-21(25)17-8-9-19-18(12-17)23(20(24)14-27(19)26)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyRZZVAOLSZHVGNM-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.12
Rot. Bonds6

About 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 5308108) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID5308108
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O
InChIInChI=1S/C21H24N2O3S/c1-15(2)10-11-22-21(25)17-8-9-19-18(12-17)23(20(24)14-27(19)26)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyRZZVAOLSZHVGNM-UHFFFAOYSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 5308108) is 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O.
What is the InChIKey of 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is RZZVAOLSZHVGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15(2)10-11-22-21(25)17-8-9-19-18(12-17)23(20(24)14-27(19)26)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-methylbutyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5308108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).