1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H22FN5O3S — CID 165370466

IUPAC1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)c2O1
InChIInChI=1S/C19H22FN5O3S/c1-10-9-25-18(28-10)15(8-22-25)29(21,27)24-19(26)23-17-13-6-2-4-11(13)16(20)12-5-3-7-14(12)17/h8,10H,2-7,9H2,1H3,(H3,21,23,24,26,27)
InChIKeyHHWFWGOGLDSVLN-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.71
Rot. Bonds2

About 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 165370466) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID165370466
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)c2O1
InChIInChI=1S/C19H22FN5O3S/c1-10-9-25-18(28-10)15(8-22-25)29(21,27)24-19(26)23-17-13-6-2-4-11(13)16(20)12-5-3-7-14(12)17/h8,10H,2-7,9H2,1H3,(H3,21,23,24,26,27)
InChIKeyHHWFWGOGLDSVLN-UHFFFAOYSA-N
XLogP2.71
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea
CID 165370263
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-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
CID 146610708
1-[amino-[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146617772
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-[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
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-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-methoxy-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 146618545
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
N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
CID 146611032

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 165370466) is 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)c2O1.
What is the InChIKey of 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is HHWFWGOGLDSVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-10-9-25-18(28-10)15(8-22-25)29(21,27)24-19(26)23-17-13-6-2-4-11(13)16(20)12-5-3-7-14(12)17/h8,10H,2-7,9H2,1H3,(H3,21,23,24,26,27).
What are the key properties of 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 419.48 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 165370466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).