4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide

C26H23N3O3S — CID 90129813

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C26H23N3O3S/c30-26(20-10-13-23(14-11-20)29-16-3-4-17-33(29,31)32)27-22-8-5-7-21(18-22)25-15-12-19-6-1-2-9-24(19)28-25/h1-2,5-15,18H,3-4,16-17H2,(H,27,30)
InChIKeyHOVSHWHCBJEPOU-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.08
Rot. Bonds4

About 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide

4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide (PubChem CID 90129813) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
PubChem CID90129813
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C26H23N3O3S/c30-26(20-10-13-23(14-11-20)29-16-3-4-17-33(29,31)32)27-22-8-5-7-21(18-22)25-15-12-19-6-1-2-9-24(19)28-25/h1-2,5-15,18H,3-4,16-17H2,(H,27,30)
InChIKeyHOVSHWHCBJEPOU-UHFFFAOYSA-N
XLogP5.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 118463109
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129900
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3-isoquinolin-1-ylphenyl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 158606981
4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505496
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
N-(3,4-difluorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685666
3-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 46376278
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(1,6-naphthyridin-5-yl)phenyl]benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 160703858
N-[1-(3-benzamidophenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55693559
N-(1,2-benzoxazol-6-yl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130033
N-[3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]thiophene-2-carboxamide
CID 55516148

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide (CID 90129813) is 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide is O=C(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
The InChIKey is HOVSHWHCBJEPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-26(20-10-13-23(14-11-20)29-16-3-4-17-33(29,31)32)27-22-8-5-7-21(18-22)25-15-12-19-6-1-2-9-24(19)28-25/h1-2,5-15,18H,3-4,16-17H2,(H,27,30).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide has a molecular weight of 457.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide is sourced from PubChem (CID 90129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).