1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C42H44N6O3S — CID 165370404

IUPAC1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESC[C@@H]1CCc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OC[C@@H](N4CCC4)C5)c21)CCC3
InChIInChI=1S/C42H44N6O3S/c1-29-21-22-31-25-30-13-11-20-36(30)39(38(29)31)44-41(49)45-52(50,37-26-43-48-27-35(28-51-40(37)48)47-23-12-24-47)46-42(32-14-5-2-6-15-32,33-16-7-3-8-17-33)34-18-9-4-10-19-34/h2-10,14-19,25-26,29,35H,11-13,20-24,27-28H2,1H3,(H2,44,45,46,49,50)/t29-,35+,52?/m1/s1
InChIKeyOAWBRRHEWKPEOA-HKYYLKJJSA-N
MW712.92 g/mol
LogP7.44
Rot. Bonds8

About 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 165370404) has the molecular formula C42H44N6O3S and a molecular weight of 712.92 g/mol. Its IUPAC name is 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID165370404
Molecular FormulaC42H44N6O3S
Molecular Weight712.92 g/mol
Exact Mass712.32
IUPAC Name1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESC[C@@H]1CCc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OC[C@@H](N4CCC4)C5)c21)CCC3
InChIInChI=1S/C42H44N6O3S/c1-29-21-22-31-25-30-13-11-20-36(30)39(38(29)31)44-41(49)45-52(50,37-26-43-48-27-35(28-51-40(37)48)47-23-12-24-47)46-42(32-14-5-2-6-15-32,33-16-7-3-8-17-33)34-18-9-4-10-19-34/h2-10,14-19,25-26,29,35H,11-13,20-24,27-28H2,1H3,(H2,44,45,46,49,50)/t29-,35+,52?/m1/s1
InChIKeyOAWBRRHEWKPEOA-HKYYLKJJSA-N
XLogP7.44
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea
CID 165370170
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea
CID 165369865
[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
CID 166707797
1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165370103
1-[S-(2,2-dimethyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165370300
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea
CID 156755524
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369726
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
CID 165370075
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370214
1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 157130927
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 156755512
1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 160516232

Frequently Asked Questions

What is the IUPAC name of 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 165370404) is 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is C[C@@H]1CCc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OC[C@@H](N4CCC4)C5)c21)CCC3.
What is the InChIKey of 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is OAWBRRHEWKPEOA-HKYYLKJJSA-N. The full InChI is InChI=1S/C42H44N6O3S/c1-29-21-22-31-25-30-13-11-20-36(30)39(38(29)31)44-41(49)45-52(50,37-26-43-48-27-35(28-51-40(37)48)47-23-12-24-47)46-42(32-14-5-2-6-15-32,33-16-7-3-8-17-33)34-18-9-4-10-19-34/h2-10,14-19,25-26,29,35H,11-13,20-24,27-28H2,1H3,(H2,44,45,46,49,50)/t29-,35+,52?/m1/s1.
What are the key properties of 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 712.92 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 165370404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).