1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide

C23H27FN8O6S — CID 54681946

IUPAC1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O
InChIInChI=1S/C23H27FN8O6S/c1-29(2)39(36,37)30-7-5-23(6-8-30)22-28-18(19(33)21(35)31(22)9-10-38-23)20(34)26-12-15-3-4-16(24)11-17(15)32-14-25-13-27-32/h3-4,11,13-14,33H,5-10,12H2,1-2H3,(H,26,34)
InChIKeyKZJYYSXHHIMSPW-UHFFFAOYSA-N
MW562.58 g/mol
LogP-0.27
Rot. Bonds6

About 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide

1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide (PubChem CID 54681946) has the molecular formula C23H27FN8O6S and a molecular weight of 562.58 g/mol. Its IUPAC name is 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
PubChem CID54681946
Molecular FormulaC23H27FN8O6S
Molecular Weight562.58 g/mol
Exact Mass562.18
IUPAC Name1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O
InChIInChI=1S/C23H27FN8O6S/c1-29(2)39(36,37)30-7-5-23(6-8-30)22-28-18(19(33)21(35)31(22)9-10-38-23)20(34)26-12-15-3-4-16(24)11-17(15)32-14-25-13-27-32/h3-4,11,13-14,33H,5-10,12H2,1-2H3,(H,26,34)
InChIKeyKZJYYSXHHIMSPW-UHFFFAOYSA-N
XLogP-0.27
TPSA164.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
The IUPAC name of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide (CID 54681946) is 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide.
What is the SMILES notation for 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
The canonical SMILES for 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide is CN(C)S(=O)(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O.
What is the InChIKey of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
The InChIKey is KZJYYSXHHIMSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O6S/c1-29(2)39(36,37)30-7-5-23(6-8-30)22-28-18(19(33)21(35)31(22)9-10-38-23)20(34)26-12-15-3-4-16(24)11-17(15)32-14-25-13-27-32/h3-4,11,13-14,33H,5-10,12H2,1-2H3,(H,26,34).
What are the key properties of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide has a molecular weight of 562.58 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 54681946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).