4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide

C26H23N3O4S — CID 90130461

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide
SMILESCc1ccc(-c2nccc3ccccc23)cc1NC(=O)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C26H23N3O4S/c1-18-6-7-21(25-23-5-3-2-4-19(23)12-13-27-25)16-24(18)28-26(30)20-8-10-22(11-9-20)29-17-33-14-15-34(29,31)32/h2-13,16H,14-15,17H2,1H3,(H,28,30)
InChIKeyDCTKPIYLJGQTAL-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.59
Rot. Bonds4

About 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide (PubChem CID 90130461) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide
PubChem CID90130461
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide
SMILESCc1ccc(-c2nccc3ccccc23)cc1NC(=O)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C26H23N3O4S/c1-18-6-7-21(25-23-5-3-2-4-19(23)12-13-27-25)16-24(18)28-26(30)20-8-10-22(11-9-20)29-17-33-14-15-34(29,31)32/h2-13,16H,14-15,17H2,1H3,(H,28,30)
InChIKeyDCTKPIYLJGQTAL-UHFFFAOYSA-N
XLogP4.59
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130072
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463107
4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
N-(3-benzamido-4-chlorophenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130358
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
N-(5-acetyl-2-methylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110618406
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 7483201
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463112

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide (CID 90130461) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide is Cc1ccc(-c2nccc3ccccc23)cc1NC(=O)c1ccc(N2COCCS2(=O)=O)cc1.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide?
The InChIKey is DCTKPIYLJGQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-18-6-7-21(25-23-5-3-2-4-19(23)12-13-27-25)16-24(18)28-26(30)20-8-10-22(11-9-20)29-17-33-14-15-34(29,31)32/h2-13,16H,14-15,17H2,1H3,(H,28,30).
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(5-isoquinolin-1-yl-2-methylphenyl)benzamide is sourced from PubChem (CID 90130461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).