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

C17H16F2N4O3S — CID 142396092

IUPAC2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H16F2N4O3S/c18-17(19,8-24)26-12-2-1-11(15-20-3-4-27-15)14-13(12)22-16(25-14)23-6-9-5-10(7-23)21-9/h1-4,9-10,21,24H,5-8H2
InChIKeyQVVMOXHAJIODNS-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.47
Rot. Bonds5

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

2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol (PubChem CID 142396092) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
PubChem CID142396092
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC Name2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H16F2N4O3S/c18-17(19,8-24)26-12-2-1-11(15-20-3-4-27-15)14-13(12)22-16(25-14)23-6-9-5-10(7-23)21-9/h1-4,9-10,21,24H,5-8H2
InChIKeyQVVMOXHAJIODNS-UHFFFAOYSA-N
XLogP2.47
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N,N-dimethylacetamide
CID 142396243
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396351
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
CID 142396513
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol
CID 146215004
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole
CID 142396289
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395967
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
CID 142395980
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol
CID 166787953
1-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-1,1-difluoropropan-2-ol
CID 142396554
2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 158482970
3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol
CID 142395901

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The IUPAC name of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol (CID 142396092) is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol.
What is the SMILES notation for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The canonical SMILES for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol is OCC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The InChIKey is QVVMOXHAJIODNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c18-17(19,8-24)26-12-2-1-11(15-20-3-4-27-15)14-13(12)22-16(25-14)23-6-9-5-10(7-23)21-9/h1-4,9-10,21,24H,5-8H2.
What are the key properties of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol has a molecular weight of 394.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol is sourced from PubChem (CID 142396092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).