N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline

C24H22N4O3S2 — CID 123671663

IUPACN-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
SMILESCc1ccc(NSc2ccc(N3COCCS3(=O)=O)cc2)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C24H22N4O3S2/c1-17-2-4-19(14-22(17)24-9-3-18-15-25-11-10-23(18)26-24)27-32-21-7-5-20(6-8-21)28-16-31-12-13-33(28,29)30/h2-11,14-15,27H,12-13,16H2,1H3
InChIKeyXZZXGUAVSCISKL-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.85
Rot. Bonds5

About N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline

N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline (PubChem CID 123671663) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline.

Molecular Properties

Compound NameN-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
PubChem CID123671663
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC NameN-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
SMILESCc1ccc(NSc2ccc(N3COCCS3(=O)=O)cc2)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C24H22N4O3S2/c1-17-2-4-19(14-22(17)24-9-3-18-15-25-11-10-23(18)26-24)27-32-21-7-5-20(6-8-21)28-16-31-12-13-33(28,29)30/h2-11,14-15,27H,12-13,16H2,1H3
InChIKeyXZZXGUAVSCISKL-UHFFFAOYSA-N
XLogP4.85
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 90130047
N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline
CID 144620799
N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 118463138
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline
CID 144621454
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130072
4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
CID 144620766
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene
CID 144621700
4-(1,1-dioxothiazetidin-2-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 90129755
butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621243
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 159117634
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 118463109

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline?
The IUPAC name of N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline (CID 123671663) is N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline.
What is the SMILES notation for N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline?
The canonical SMILES for N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline is Cc1ccc(NSc2ccc(N3COCCS3(=O)=O)cc2)cc1-c1ccc2cnccc2n1.
What is the InChIKey of N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline?
The InChIKey is XZZXGUAVSCISKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-17-2-4-19(14-22(17)24-9-3-18-15-25-11-10-23(18)26-24)27-32-21-7-5-20(6-8-21)28-16-31-12-13-33(28,29)30/h2-11,14-15,27H,12-13,16H2,1H3.
What are the key properties of N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline?
N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline has a molecular weight of 478.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline is sourced from PubChem (CID 123671663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).