(6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C29H31N5O3S — CID 156755573

IUPAC(6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCOC1CN([C@@H]2COc3c(S(N)(=O)=NC(c4ccccc4)(c4ccccc4)c4ccccc4)cnn3C2)C1
InChIInChI=1S/C29H31N5O3S/c1-36-26-19-33(20-26)25-18-34-28(37-21-25)27(17-31-34)38(30,35)32-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-17,25-26H,18-21H2,1H3,(H2,30,32,35)/t25-,38?/m0/s1
InChIKeyXXIKBCOAPYIAAJ-RAMHPWKZSA-N
MW529.67 g/mol
LogP3.67
Rot. Bonds7

About (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

(6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 156755573) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID156755573
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name(6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCOC1CN([C@@H]2COc3c(S(N)(=O)=NC(c4ccccc4)(c4ccccc4)c4ccccc4)cnn3C2)C1
InChIInChI=1S/C29H31N5O3S/c1-36-26-19-33(20-26)25-18-34-28(37-21-25)27(17-31-34)38(30,35)32-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-17,25-26H,18-21H2,1H3,(H2,30,32,35)/t25-,38?/m0/s1
InChIKeyXXIKBCOAPYIAAJ-RAMHPWKZSA-N
XLogP3.67
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 156755573) is (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is COC1CN([C@@H]2COc3c(S(N)(=O)=NC(c4ccccc4)(c4ccccc4)c4ccccc4)cnn3C2)C1.
What is the InChIKey of (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is XXIKBCOAPYIAAJ-RAMHPWKZSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-36-26-19-33(20-26)25-18-34-28(37-21-25)27(17-31-34)38(30,35)32-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-17,25-26H,18-21H2,1H3,(H2,30,32,35)/t25-,38?/m0/s1.
What are the key properties of (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
(6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 529.67 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(S-amino-N-tritylsulfonimidoyl)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 156755573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).