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

C18H18F2N4O3S — CID 142395915

IUPAC1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol
SMILESCC(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C18H18F2N4O3S/c1-9(25)18(19,20)27-14-3-2-12(13-7-28-8-21-13)16-15(14)23-17(26-16)24-5-10-4-11(6-24)22-10/h2-3,7-11,22,25H,4-6H2,1H3
InChIKeyYAOWIFAWFVNVHA-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.85
Rot. Bonds5

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

1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol (PubChem CID 142395915) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol
PubChem CID142395915
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol
SMILESCC(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C18H18F2N4O3S/c1-9(25)18(19,20)27-14-3-2-12(13-7-28-8-21-13)16-15(14)23-17(26-16)24-5-10-4-11(6-24)22-10/h2-3,7-11,22,25H,4-6H2,1H3
InChIKeyYAOWIFAWFVNVHA-UHFFFAOYSA-N
XLogP2.85
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol?
The IUPAC name of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol (CID 142395915) is 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol?
The canonical SMILES for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol is CC(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol?
The InChIKey is YAOWIFAWFVNVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-9(25)18(19,20)27-14-3-2-12(13-7-28-8-21-13)16-15(14)23-17(26-16)24-5-10-4-11(6-24)22-10/h2-3,7-11,22,25H,4-6H2,1H3.
What are the key properties of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol?
1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol has a molecular weight of 408.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 142395915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).