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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

C22H29N7O3S — CID 146618515

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[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
SMILESCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(N2CCC2)C3)CCC1
InChIInChI=1S/C22H29N7O3S/c1-13-6-7-16-19(13)25-17-5-2-4-15(17)20(16)26-22(30)27-33(23,31)18-10-24-29-11-14(12-32-21(18)29)28-8-3-9-28/h10,13-14H,2-9,11-12H2,1H3,(H3,23,25,26,27,30,31)
InChIKeyAREJXYPRYJFEHE-UHFFFAOYSA-N
MW471.59 g/mol
LogP2.22
Rot. Bonds3

About 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

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 (PubChem CID 146618515) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146618515
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name1-[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
SMILESCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(N2CCC2)C3)CCC1
InChIInChI=1S/C22H29N7O3S/c1-13-6-7-16-19(13)25-17-5-2-4-15(17)20(16)26-22(30)27-33(23,31)18-10-24-29-11-14(12-32-21(18)29)28-8-3-9-28/h10,13-14H,2-9,11-12H2,1H3,(H3,23,25,26,27,30,31)
InChIKeyAREJXYPRYJFEHE-UHFFFAOYSA-N
XLogP2.22
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(N2CCC2)C3)CCC1.
What is the InChIKey of 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?
The InChIKey is AREJXYPRYJFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-13-6-7-16-19(13)25-17-5-2-4-15(17)20(16)26-22(30)27-33(23,31)18-10-24-29-11-14(12-32-21(18)29)28-8-3-9-28/h10,13-14H,2-9,11-12H2,1H3,(H3,23,25,26,27,30,31).
What are the key properties of 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?
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 has a molecular weight of 471.59 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146618515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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