1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine

C22H35N5O5S — CID 158926893

IUPAC1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine
SMILESCNC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2.COc1cc(C(C)C)cc(C(C)C)n1
InChIInChI=1S/C12H19NO.C10H16N4O4S/c1-8(2)10-6-11(9(3)4)13-12(7-10)14-5;1-10(2)5-14-8(18-6-10)7(4-12-14)19(16,17)13-9(15)11-3/h6-9H,1-5H3;4H,5-6H2,1-3H3,(H2,11,13,15)
InChIKeyJIOFSTLGKCELEG-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.26
Rot. Bonds5

About 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine

1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine (PubChem CID 158926893) has the molecular formula C22H35N5O5S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine.

Molecular Properties

Compound Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine
PubChem CID158926893
Molecular FormulaC22H35N5O5S
Molecular Weight481.62 g/mol
Exact Mass481.24
IUPAC Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine
SMILESCNC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2.COc1cc(C(C)C)cc(C(C)C)n1
InChIInChI=1S/C12H19NO.C10H16N4O4S/c1-8(2)10-6-11(9(3)4)13-12(7-10)14-5;1-10(2)5-14-8(18-6-10)7(4-12-14)19(16,17)13-9(15)11-3/h6-9H,1-5H3;4H,5-6H2,1-3H3,(H2,11,13,15)
InChIKeyJIOFSTLGKCELEG-UHFFFAOYSA-N
XLogP3.26
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine?
The IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine (CID 158926893) is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine.
What is the SMILES notation for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine?
The canonical SMILES for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine is CNC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2.COc1cc(C(C)C)cc(C(C)C)n1.
What is the InChIKey of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine?
The InChIKey is JIOFSTLGKCELEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C10H16N4O4S/c1-8(2)10-6-11(9(3)4)13-12(7-10)14-5;1-10(2)5-14-8(18-6-10)7(4-12-14)19(16,17)13-9(15)11-3/h6-9H,1-5H3;4H,5-6H2,1-3H3,(H2,11,13,15).
What are the key properties of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine?
1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine has a molecular weight of 481.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine is sourced from PubChem (CID 158926893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).