[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite

C21H18FN5O3S — CID 142612609

IUPAC[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cnc4c(c3)N(SF)C(=O)CO4)nc2)cc1
InChIInChI=1S/C21H18FN5O3S/c1-26(2)21(29)14-5-3-13(4-6-14)15-7-8-18(23-10-15)25-16-9-17-20(24-11-16)30-12-19(28)27(17)31-22/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyXYOIWVQWDNIJSX-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.85
Rot. Bonds5

About [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite

[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite (PubChem CID 142612609) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite
PubChem CID142612609
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cnc4c(c3)N(SF)C(=O)CO4)nc2)cc1
InChIInChI=1S/C21H18FN5O3S/c1-26(2)21(29)14-5-3-13(4-6-14)15-7-8-18(23-10-15)25-16-9-17-20(24-11-16)30-12-19(28)27(17)31-22/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyXYOIWVQWDNIJSX-UHFFFAOYSA-N
XLogP3.85
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.85
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

N,N-dimethyl-4-[6-[[(6S)-3-oxo-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]benzamide
CID 142612328
[1-[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-1-oxopropan-2-yl] acetate
CID 142612539
N,N-dimethyl-4-[2-[(3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl)amino]pyrimidin-5-yl]benzamide
CID 162470017
N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide
CID 142612568
4-[6-[(5-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
N,N-dimethyl-4-[6-[[5-[2-oxo-3-[(1R)-1-phenylethyl]imidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]benzamide
CID 142612626
N,N-dimethyl-4-[6-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]benzamide
CID 142612695
1-[4-[6-[[1-(cyclopropanecarbonyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 142612441
3-[[1-(1-hydroxy-2,2-dimethylpropyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-N,N,5-trimethyl-5H-chromeno[4,3-c]pyridine-8-carboxamide
CID 166717036
4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 175076884
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575

Frequently Asked Questions

What is the IUPAC name of [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite?
The IUPAC name of [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite (CID 142612609) is [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite.
What is the SMILES notation for [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite?
The canonical SMILES for [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite is CN(C)C(=O)c1ccc(-c2ccc(Nc3cnc4c(c3)N(SF)C(=O)CO4)nc2)cc1.
What is the InChIKey of [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite?
The InChIKey is XYOIWVQWDNIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-26(2)21(29)14-5-3-13(4-6-14)15-7-8-18(23-10-15)25-16-9-17-20(24-11-16)30-12-19(28)27(17)31-22/h3-11H,12H2,1-2H3,(H,23,25).
What are the key properties of [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite?
[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite has a molecular weight of 439.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite is sourced from PubChem (CID 142612609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).