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

C18H22N6O3S — CID 146618510

IUPAC1-[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
SMILESCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC3)CCC1
InChIInChI=1S/C18H22N6O3S/c1-10-5-6-12-15(10)21-13-4-2-3-11(13)16(12)22-18(25)23-28(19,26)14-9-20-24-7-8-27-17(14)24/h9-10H,2-8H2,1H3,(H3,19,21,22,23,25,26)
InChIKeyLHIKUNNKIDGMMN-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.14
Rot. Bonds2

About 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

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 (PubChem CID 146618510) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146618510
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name1-[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
SMILESCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC3)CCC1
InChIInChI=1S/C18H22N6O3S/c1-10-5-6-12-15(10)21-13-4-2-3-11(13)16(12)22-18(25)23-28(19,26)14-9-20-24-7-8-27-17(14)24/h9-10H,2-8H2,1H3,(H3,19,21,22,23,25,26)
InChIKeyLHIKUNNKIDGMMN-UHFFFAOYSA-N
XLogP2.14
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC3)CCC1.
What is the InChIKey of 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?
The InChIKey is LHIKUNNKIDGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-10-5-6-12-15(10)21-13-4-2-3-11(13)16(12)22-18(25)23-28(19,26)14-9-20-24-7-8-27-17(14)24/h9-10H,2-8H2,1H3,(H3,19,21,22,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 402.48 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146618510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).