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

C25H21FN4O4S — CID 90129987

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2F)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C25H21FN4O4S/c1-16-2-4-18(12-21(16)24-7-3-17-14-27-9-8-23(17)29-24)28-25(31)20-6-5-19(13-22(20)26)30-15-34-10-11-35(30,32)33/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyKOIFWGNUOVFRRT-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.12
Rot. Bonds4

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

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide (PubChem CID 90129987) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
PubChem CID90129987
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2F)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C25H21FN4O4S/c1-16-2-4-18(12-21(16)24-7-3-17-14-27-9-8-23(17)29-24)28-25(31)20-6-5-19(13-22(20)26)30-15-34-10-11-35(30,32)33/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyKOIFWGNUOVFRRT-UHFFFAOYSA-N
XLogP4.12
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide (CID 90129987) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2F)cc1-c1ccc2cnccc2n1.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The InChIKey is KOIFWGNUOVFRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-16-2-4-18(12-21(16)24-7-3-17-14-27-9-8-23(17)29-24)28-25(31)20-6-5-19(13-22(20)26)30-15-34-10-11-35(30,32)33/h2-9,12-14H,10-11,15H2,1H3,(H,28,31).
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide has a molecular weight of 492.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 90129987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).