2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C23H19F2N5O2S — CID 142395741

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESFC(F)(C=Cc1cccnc1)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C23H19F2N5O2S/c24-23(25,6-5-14-2-1-7-26-11-14)32-18-4-3-17(21-27-8-9-33-21)20-19(18)29-22(31-20)30-12-15-10-16(13-30)28-15/h1-9,11,15-16,28H,10,12-13H2
InChIKeyKBBLEESOERAJHQ-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.58
Rot. Bonds6

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 142395741) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID142395741
Molecular FormulaC23H19F2N5O2S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESFC(F)(C=Cc1cccnc1)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C23H19F2N5O2S/c24-23(25,6-5-14-2-1-7-26-11-14)32-18-4-3-17(21-27-8-9-33-21)20-19(18)29-22(31-20)30-12-15-10-16(13-30)28-15/h1-9,11,15-16,28H,10,12-13H2
InChIKeyKBBLEESOERAJHQ-UHFFFAOYSA-N
XLogP4.58
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 142395741) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is FC(F)(C=Cc1cccnc1)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is KBBLEESOERAJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c24-23(25,6-5-14-2-1-7-26-11-14)32-18-4-3-17(21-27-8-9-33-21)20-19(18)29-22(31-20)30-12-15-10-16(13-30)28-15/h1-9,11,15-16,28H,10,12-13H2.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 467.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 142395741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).