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

C25H22FN5O3S — CID 118463198

IUPAC2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5cnccc5n4)c3)c(F)c2)S1(=O)=O
InChIInChI=1S/C25H22FN5O3S/c1-30-12-3-13-31(35(30,33)34)20-7-8-21(22(26)15-20)25(32)28-19-5-2-4-17(14-19)23-9-6-18-16-27-11-10-24(18)29-23/h2,4-11,14-16H,3,12-13H2,1H3,(H,28,32)
InChIKeyPTVWLXISIFNKJL-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.07
Rot. Bonds4

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

2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide (PubChem CID 118463198) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
PubChem CID118463198
Molecular FormulaC25H22FN5O3S
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Name2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5cnccc5n4)c3)c(F)c2)S1(=O)=O
InChIInChI=1S/C25H22FN5O3S/c1-30-12-3-13-31(35(30,33)34)20-7-8-21(22(26)15-20)25(32)28-19-5-2-4-17(14-19)23-9-6-18-16-27-11-10-24(18)29-23/h2,4-11,14-16H,3,12-13H2,1H3,(H,28,32)
InChIKeyPTVWLXISIFNKJL-UHFFFAOYSA-N
XLogP4.07
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The IUPAC name of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide (CID 118463198) is 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide is CN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5cnccc5n4)c3)c(F)c2)S1(=O)=O.
What is the InChIKey of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The InChIKey is PTVWLXISIFNKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-30-12-3-13-31(35(30,33)34)20-7-8-21(22(26)15-20)25(32)28-19-5-2-4-17(14-19)23-9-6-18-16-27-11-10-24(18)29-23/h2,4-11,14-16H,3,12-13H2,1H3,(H,28,32).
What are the key properties of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 118463198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).