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

C19H20F2N4O4S — CID 142396605

IUPAC3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol
SMILESCC(O)(CO)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C19H20F2N4O4S/c1-18(27,9-26)19(20,21)29-13-3-2-12(16-22-4-5-30-16)15-14(13)24-17(28-15)25-7-10-6-11(8-25)23-10/h2-5,10-11,23,26-27H,6-9H2,1H3
InChIKeyGWFMWLFQUTYNNB-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.22
Rot. Bonds6

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

3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol (PubChem CID 142396605) has the molecular formula C19H20F2N4O4S and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol
PubChem CID142396605
Molecular FormulaC19H20F2N4O4S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Name3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol
SMILESCC(O)(CO)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C19H20F2N4O4S/c1-18(27,9-26)19(20,21)29-13-3-2-12(16-22-4-5-30-16)15-14(13)24-17(28-15)25-7-10-6-11(8-25)23-10/h2-5,10-11,23,26-27H,6-9H2,1H3
InChIKeyGWFMWLFQUTYNNB-UHFFFAOYSA-N
XLogP2.22
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol?
The IUPAC name of 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol (CID 142396605) is 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol is CC(O)(CO)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol?
The InChIKey is GWFMWLFQUTYNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4S/c1-18(27,9-26)19(20,21)29-13-3-2-12(16-22-4-5-30-16)15-14(13)24-17(28-15)25-7-10-6-11(8-25)23-10/h2-5,10-11,23,26-27H,6-9H2,1H3.
What are the key properties of 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol?
3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol has a molecular weight of 438.46 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-3,3-difluoro-2-methylpropane-1,2-diol is sourced from PubChem (CID 142396605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).