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

C20H22F2N4O3S — CID 142395687

IUPAC4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol
SMILESCC(C)(O)CC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C20H22F2N4O3S/c1-19(2,27)10-20(21,22)29-14-4-3-13(17-23-5-6-30-17)16-15(14)25-18(28-16)26-8-11-7-12(9-26)24-11/h3-6,11-12,24,27H,7-10H2,1-2H3
InChIKeyJHNIBSPPUFSIPQ-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.63
Rot. Bonds6

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

4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol (PubChem CID 142395687) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol
PubChem CID142395687
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol
SMILESCC(C)(O)CC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C20H22F2N4O3S/c1-19(2,27)10-20(21,22)29-14-4-3-13(17-23-5-6-30-17)16-15(14)25-18(28-16)26-8-11-7-12(9-26)24-11/h3-6,11-12,24,27H,7-10H2,1-2H3
InChIKeyJHNIBSPPUFSIPQ-UHFFFAOYSA-N
XLogP3.63
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol?
The IUPAC name of 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol (CID 142395687) is 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol?
The canonical SMILES for 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol is CC(C)(O)CC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol?
The InChIKey is JHNIBSPPUFSIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-19(2,27)10-20(21,22)29-14-4-3-13(17-23-5-6-30-17)16-15(14)25-18(28-16)26-8-11-7-12(9-26)24-11/h3-6,11-12,24,27H,7-10H2,1-2H3.
What are the key properties of 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol?
4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol has a molecular weight of 436.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol is sourced from PubChem (CID 142395687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).