1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea

C19H26FN5O3S — CID 165369688

IUPAC1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1ccc(F)c(C(C)C)c1NC(=O)N=S(N)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C19H26FN5O3S/c1-11(2)13-6-7-14(20)16(12(3)4)17(13)23-19(26)24-29(21,27)15-10-22-25-8-5-9-28-18(15)25/h6-7,10-12H,5,8-9H2,1-4H3,(H3,21,23,24,26,27)
InChIKeyLMYWDVOYFQLHIK-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.98
Rot. Bonds4

About 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 165369688) has the molecular formula C19H26FN5O3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID165369688
Molecular FormulaC19H26FN5O3S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1ccc(F)c(C(C)C)c1NC(=O)N=S(N)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C19H26FN5O3S/c1-11(2)13-6-7-14(20)16(12(3)4)17(13)23-19(26)24-29(21,27)15-10-22-25-8-5-9-28-18(15)25/h6-7,10-12H,5,8-9H2,1-4H3,(H3,21,23,24,26,27)
InChIKeyLMYWDVOYFQLHIK-UHFFFAOYSA-N
XLogP3.98
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 165369688) is 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1ccc(F)c(C(C)C)c1NC(=O)N=S(N)(=O)c1cnn2c1OCCC2.
What is the InChIKey of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LMYWDVOYFQLHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S/c1-11(2)13-6-7-14(20)16(12(3)4)17(13)23-19(26)24-29(21,27)15-10-22-25-8-5-9-28-18(15)25/h6-7,10-12H,5,8-9H2,1-4H3,(H3,21,23,24,26,27).
What are the key properties of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 423.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 165369688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).