1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

C19H20F2N4O3S — CID 176507610

IUPAC1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3C[C@H]4C[C@@H](C3)N4)nc12
InChIInChI=1S/C19H20F2N4O3S/c1-18(2,26)19(20,21)28-13-4-3-12(16-22-5-6-29-16)15-14(13)24-17(27-15)25-8-10-7-11(9-25)23-10/h3-6,10-11,23,26H,7-9H2,1-2H3/t10-,11+
InChIKeyFJBDQIRRDKSQTK-PHIMTYICSA-N
MW422.46 g/mol
LogP3.24
Rot. Bonds5

About 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 176507610) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID176507610
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3C[C@H]4C[C@@H](C3)N4)nc12
InChIInChI=1S/C19H20F2N4O3S/c1-18(2,26)19(20,21)28-13-4-3-12(16-22-5-6-29-16)15-14(13)24-17(27-15)25-8-10-7-11(9-25)23-10/h3-6,10-11,23,26H,7-9H2,1-2H3/t10-,11+
InChIKeyFJBDQIRRDKSQTK-PHIMTYICSA-N
XLogP3.24
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (CID 176507610) is 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3C[C@H]4C[C@@H](C3)N4)nc12.
What is the InChIKey of 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is FJBDQIRRDKSQTK-PHIMTYICSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-18(2,26)19(20,21)28-13-4-3-12(16-22-5-6-29-16)15-14(13)24-17(27-15)25-8-10-7-11(9-25)23-10/h3-6,10-11,23,26H,7-9H2,1-2H3/t10-,11+.
What are the key properties of 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 422.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 176507610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).