1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

C20H26N6O4S — CID 146618545

IUPAC1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCOC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC5C)CCC4)cnn2C1
InChIInChI=1S/C20H26N6O4S/c1-11-6-7-14-17(11)23-15-5-3-4-13(15)18(14)24-20(27)25-31(21,28)16-8-22-26-9-12(29-2)10-30-19(16)26/h8,11-12H,3-7,9-10H2,1-2H3,(H3,21,23,24,25,27,28)
InChIKeyOREIPMMWNKKDSI-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.16
Rot. Bonds3

About 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (PubChem CID 146618545) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
PubChem CID146618545
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCOC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC5C)CCC4)cnn2C1
InChIInChI=1S/C20H26N6O4S/c1-11-6-7-14-17(11)23-15-5-3-4-13(15)18(14)24-20(27)25-31(21,28)16-8-22-26-9-12(29-2)10-30-19(16)26/h8,11-12H,3-7,9-10H2,1-2H3,(H3,21,23,24,25,27,28)
InChIKeyOREIPMMWNKKDSI-UHFFFAOYSA-N
XLogP2.16
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea with MolForge

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Related Compounds

1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618515
1-[amino-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618510
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
CID 146618546
1-[amino-[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146617772
1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 146617802
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 166572700
1-[amino-(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146617737
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 175839069
1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
CID 146610704
N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide
CID 160833233
1-[amino-[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370006
N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
CID 146618555

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The IUPAC name of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (CID 146618545) is 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The canonical SMILES for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is COC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC5C)CCC4)cnn2C1.
What is the InChIKey of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The InChIKey is OREIPMMWNKKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-11-6-7-14-17(11)23-15-5-3-4-13(15)18(14)24-20(27)25-31(21,28)16-8-22-26-9-12(29-2)10-30-19(16)26/h8,11-12H,3-7,9-10H2,1-2H3,(H3,21,23,24,25,27,28).
What are the key properties of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea has a molecular weight of 446.53 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is sourced from PubChem (CID 146618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).