1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H24FN5O3S — CID 168751038

IUPAC1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4COCC5)c21)CC(F)C3
InChIInChI=1S/C20H24FN5O3S/c1-11-2-3-12-6-13-7-14(21)8-15(13)19(18(11)12)24-20(27)25-30(22,28)17-9-23-26-4-5-29-10-16(17)26/h6,9,11,14H,2-5,7-8,10H2,1H3,(H3,22,24,25,27,28)
InChIKeyLDCPNPPXBLZIDN-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.83
Rot. Bonds2

About 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 168751038) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID168751038
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4COCC5)c21)CC(F)C3
InChIInChI=1S/C20H24FN5O3S/c1-11-2-3-12-6-13-7-14(21)8-15(13)19(18(11)12)24-20(27)25-30(22,28)17-9-23-26-4-5-29-10-16(17)26/h6,9,11,14H,2-5,7-8,10H2,1H3,(H3,22,24,25,27,28)
InChIKeyLDCPNPPXBLZIDN-UHFFFAOYSA-N
XLogP2.83
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(2R,5R)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165369905
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(2S,5S)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165369617
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 156755512
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370245
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165369720
1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370391
1-[amino-[(2S)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370297
1-[amino-(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 168751002
1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 175814452
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-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 175814525
1-[amino-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 168751038) is 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4COCC5)c21)CC(F)C3.
What is the InChIKey of 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is LDCPNPPXBLZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-11-2-3-12-6-13-7-14(21)8-15(13)19(18(11)12)24-20(27)25-30(22,28)17-9-23-26-4-5-29-10-16(17)26/h6,9,11,14H,2-5,7-8,10H2,1H3,(H3,22,24,25,27,28).
What are the key properties of 1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 433.51 g/mol, XLogP of 2.83, 2 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-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 168751038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).