2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide

C25H22FN5OS — CID 144621471

IUPAC2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5ncccc5n4)c3)c(F)c2)S1
InChIInChI=1S/C25H22FN5OS/c1-30-13-4-14-31(33-30)19-8-9-20(21(26)16-19)25(32)28-18-6-2-5-17(15-18)22-10-11-23-24(29-22)7-3-12-27-23/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,28,32)
InChIKeyPPWNCAKWMXPEJO-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.39
Rot. Bonds4

About 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide

2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide (PubChem CID 144621471) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide
PubChem CID144621471
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC Name2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5ncccc5n4)c3)c(F)c2)S1
InChIInChI=1S/C25H22FN5OS/c1-30-13-4-14-31(33-30)19-8-9-20(21(26)16-19)25(32)28-18-6-2-5-17(15-18)22-10-11-23-24(29-22)7-3-12-27-23/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,28,32)
InChIKeyPPWNCAKWMXPEJO-UHFFFAOYSA-N
XLogP5.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129900
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
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 118463109
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
3-methyl-N-(3-quinoxalin-2-ylphenyl)benzamide
CID 2224328
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide
CID 90135466
3-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 46376278
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-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129813
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632
2,4-dimethyl-N-(3-quinoxalin-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 27195301

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide?
The IUPAC name of 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide (CID 144621471) is 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide is CN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5ncccc5n4)c3)c(F)c2)S1.
What is the InChIKey of 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide?
The InChIKey is PPWNCAKWMXPEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-30-13-4-14-31(33-30)19-8-9-20(21(26)16-19)25(32)28-18-6-2-5-17(15-18)22-10-11-23-24(29-22)7-3-12-27-23/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,28,32).
What are the key properties of 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide?
2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 144621471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).