1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

C20H22F2N4O3S — CID 142395755

IUPAC1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C20H22F2N4O3S/c1-19(2,27)20(21,22)29-15-6-5-13(14-9-30-10-23-14)17-16(15)25-18(28-17)26-7-11-3-4-12(8-26)24-11/h5-6,9-12,24,27H,3-4,7-8H2,1-2H3
InChIKeyVESDOVPPQUOIKN-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.63
Rot. Bonds5

About 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 142395755) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID142395755
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C20H22F2N4O3S/c1-19(2,27)20(21,22)29-15-6-5-13(14-9-30-10-23-14)17-16(15)25-18(28-17)26-7-11-3-4-12(8-26)24-11/h5-6,9-12,24,27H,3-4,7-8H2,1-2H3
InChIKeyVESDOVPPQUOIKN-UHFFFAOYSA-N
XLogP3.63
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (CID 142395755) is 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CCC(C3)N4)nc12.
What is the InChIKey of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is VESDOVPPQUOIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-19(2,27)20(21,22)29-15-6-5-13(14-9-30-10-23-14)17-16(15)25-18(28-17)26-7-11-3-4-12(8-26)24-11/h5-6,9-12,24,27H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 436.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 142395755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).