4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C24H28N2O3S — CID 5307732

IUPAC4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C
InChIInChI=1S/C24H28N2O3S/c1-16-7-6-10-20(17(16)2)25-24(28)19-11-12-22-21(13-19)26(23(27)15-30(22)29)14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,20H,6-7,10,14-15H2,1-2H3,(H,25,28)
InChIKeyWQUZYPVODOEGGI-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.90
Rot. Bonds4

About 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 5307732) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID5307732
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C
InChIInChI=1S/C24H28N2O3S/c1-16-7-6-10-20(17(16)2)25-24(28)19-11-12-22-21(13-19)26(23(27)15-30(22)29)14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,20H,6-7,10,14-15H2,1-2H3,(H,25,28)
InChIKeyWQUZYPVODOEGGI-UHFFFAOYSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 5307732) is 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is CC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C.
What is the InChIKey of 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is WQUZYPVODOEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-7-6-10-20(17(16)2)25-24(28)19-11-12-22-21(13-19)26(23(27)15-30(22)29)14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,20H,6-7,10,14-15H2,1-2H3,(H,25,28).
What are the key properties of 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,3-dimethylcyclohexyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5307732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).