1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea

C19H25N5O3S — CID 174049813

IUPAC1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(C)ccc2c1CCC2)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C19H25N5O3S/c1-12-7-8-13-5-4-6-14(13)16(12)22-18(25)23-28(20,26)15-9-21-24-10-19(2,3)11-27-17(15)24/h7-9H,4-6,10-11H2,1-3H3,(H3,20,22,23,25,26)
InChIKeyJFRVIYYFOBDWNK-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.24
Rot. Bonds3

About 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea

1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea (PubChem CID 174049813) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea.

Molecular Properties

Compound Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea
PubChem CID174049813
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(C)ccc2c1CCC2)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C19H25N5O3S/c1-12-7-8-13-5-4-6-14(13)16(12)22-18(25)23-28(20,26)15-9-21-24-10-19(2,3)11-27-17(15)24/h7-9H,4-6,10-11H2,1-3H3,(H3,20,22,23,25,26)
InChIKeyJFRVIYYFOBDWNK-UHFFFAOYSA-N
XLogP3.24
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea with MolForge

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Related Compounds

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-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
CID 146303883
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 147656971
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167303999
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-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 146610963
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
2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid
CID 159377903
CID 163486475
CID 163486475
1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea
CID 175814689

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea?
The IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea (CID 174049813) is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea.
What is the SMILES notation for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea?
The canonical SMILES for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea is [H]N=S(=O)(NC(=O)Nc1c(C)ccc2c1CCC2)c1cnn2c1OCC(C)(C)C2.
What is the InChIKey of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea?
The InChIKey is JFRVIYYFOBDWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-12-7-8-13-5-4-6-14(13)16(12)22-18(25)23-28(20,26)15-9-21-24-10-19(2,3)11-27-17(15)24/h7-9H,4-6,10-11H2,1-3H3,(H3,20,22,23,25,26).
What are the key properties of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea?
1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea has a molecular weight of 403.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea is sourced from PubChem (CID 174049813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).