1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol

C18H17F3N4O3S — CID 142396042

IUPAC1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c1-8(26)11-5-12(16-22-2-3-29-16)14-13(15(11)28-18(19,20)21)24-17(27-14)25-6-9-4-10(7-25)23-9/h2-3,5,8-10,23,26H,4,6-7H2,1H3
InChIKeyCVVYOFHWAHQHJZ-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.45
Rot. Bonds4

About 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol

1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol (PubChem CID 142396042) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
PubChem CID142396042
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c1-8(26)11-5-12(16-22-2-3-29-16)14-13(15(11)28-18(19,20)21)24-17(27-14)25-6-9-4-10(7-25)23-9/h2-3,5,8-10,23,26H,4,6-7H2,1H3
InChIKeyCVVYOFHWAHQHJZ-UHFFFAOYSA-N
XLogP3.45
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The IUPAC name of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol (CID 142396042) is 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The canonical SMILES for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol is CC(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The InChIKey is CVVYOFHWAHQHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-8(26)11-5-12(16-22-2-3-29-16)14-13(15(11)28-18(19,20)21)24-17(27-14)25-6-9-4-10(7-25)23-9/h2-3,5,8-10,23,26H,4,6-7H2,1H3.
What are the key properties of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol has a molecular weight of 426.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol is sourced from PubChem (CID 142396042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).