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

C17H16F2N4O3S — CID 142396518

IUPAC2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H16F2N4O3S/c18-17(19,7-24)26-13-2-1-11(12-6-27-8-20-12)15-14(13)22-16(25-15)23-4-9-3-10(5-23)21-9/h1-2,6,8-10,21,24H,3-5,7H2
InChIKeyJYMLQQZXTHCUDS-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-4-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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol (PubChem CID 142396518) 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-4-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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
PubChem CID142396518
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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H16F2N4O3S/c18-17(19,7-24)26-13-2-1-11(12-6-27-8-20-12)15-14(13)22-16(25-15)23-4-9-3-10(5-23)21-9/h1-2,6,8-10,21,24H,3-5,7H2
InChIKeyJYMLQQZXTHCUDS-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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol (CID 142396518) is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-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-4-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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol is OCC(F)(F)Oc1ccc(-c2cscn2)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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The InChIKey is JYMLQQZXTHCUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c18-17(19,7-24)26-13-2-1-11(12-6-27-8-20-12)15-14(13)22-16(25-15)23-4-9-3-10(5-23)21-9/h1-2,6,8-10,21,24H,3-5,7H2.
What are the key properties of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-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-4-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-4-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol is sourced from PubChem (CID 142396518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).