N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline

C21H30FN5O2S — CID 153395958

IUPACN-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline
SMILESC=C(N=S(N)(=O)c1cnn2c1OCC(C)C2)Nc1c(C(C)C)cc(F)cc1C(C)C
InChIInChI=1S/C21H30FN5O2S/c1-12(2)17-7-16(22)8-18(13(3)4)20(17)25-15(6)26-30(23,28)19-9-24-27-10-14(5)11-29-21(19)27/h7-9,12-14,25H,6,10-11H2,1-5H3,(H2,23,26,28)
InChIKeyOXRPXZQHPRFADG-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.58
Rot. Bonds6

About N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline

N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline (PubChem CID 153395958) has the molecular formula C21H30FN5O2S and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline
PubChem CID153395958
Molecular FormulaC21H30FN5O2S
Molecular Weight435.57 g/mol
Exact Mass435.21
IUPAC NameN-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline
SMILESC=C(N=S(N)(=O)c1cnn2c1OCC(C)C2)Nc1c(C(C)C)cc(F)cc1C(C)C
InChIInChI=1S/C21H30FN5O2S/c1-12(2)17-7-16(22)8-18(13(3)4)20(17)25-15(6)26-30(23,28)19-9-24-27-10-14(5)11-29-21(19)27/h7-9,12-14,25H,6,10-11H2,1-5H3,(H2,23,26,28)
InChIKeyOXRPXZQHPRFADG-UHFFFAOYSA-N
XLogP4.58
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline with MolForge

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Related Compounds

JT-001
CID 135240787
1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146225624
1-[[6-[(dimethylamino)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146225586
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 153571693
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225627
3-propoxy-1-propyl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 134587878
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241463
1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146225585
2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
CID 146225600
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225610
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 146225611
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225642

Frequently Asked Questions

What is the IUPAC name of N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline (CID 153395958) is N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline is C=C(N=S(N)(=O)c1cnn2c1OCC(C)C2)Nc1c(C(C)C)cc(F)cc1C(C)C.
What is the InChIKey of N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline?
The InChIKey is OXRPXZQHPRFADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2S/c1-12(2)17-7-16(22)8-18(13(3)4)20(17)25-15(6)26-30(23,28)19-9-24-27-10-14(5)11-29-21(19)27/h7-9,12-14,25H,6,10-11H2,1-5H3,(H2,23,26,28).
What are the key properties of N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline?
N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline has a molecular weight of 435.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]amino]ethenyl]-4-fluoro-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 153395958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).