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

C20H24FN5O3S — CID 168751002

IUPAC1-[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
SMILESCC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CC(F)C5)CCC4)cnn21
InChIInChI=1S/C20H24FN5O3S/c1-20(2)10-29-18-16(9-23-26(18)20)30(22,28)25-19(27)24-17-14-5-3-4-11(14)6-12-7-13(21)8-15(12)17/h6,9,13H,3-5,7-8,10H2,1-2H3,(H3,22,24,25,27,28)
InChIKeyYISIFXQEXPMCIZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.87
Rot. Bonds2

About 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

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 (PubChem CID 168751002) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168751002
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name1-[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
SMILESCC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CC(F)C5)CCC4)cnn21
InChIInChI=1S/C20H24FN5O3S/c1-20(2)10-29-18-16(9-23-26(18)20)30(22,28)25-19(27)24-17-14-5-3-4-11(14)6-12-7-13(21)8-15(12)17/h6,9,13H,3-5,7-8,10H2,1-2H3,(H3,22,24,25,27,28)
InChIKeyYISIFXQEXPMCIZ-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370391
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-[(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-[(6R)-6-fluoro-6-methyl-5,7-dihydropyrazolo[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 165369952
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
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
1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[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 165369866
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-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 146610963
1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea
CID 165370167
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CC(F)C5)CCC4)cnn21.
What is the InChIKey of 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?
The InChIKey is YISIFXQEXPMCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-20(2)10-29-18-16(9-23-26(18)20)30(22,28)25-19(27)24-17-14-5-3-4-11(14)6-12-7-13(21)8-15(12)17/h6,9,13H,3-5,7-8,10H2,1-2H3,(H3,22,24,25,27,28).
What are the key properties of 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?
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 has a molecular weight of 433.51 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168751002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).