[6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol

C22H18F3N5O3S — CID 142395677

IUPAC[6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOCc1cnc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3S/c23-22(24,25)15-5-11(10-31)7-27-19(15)32-16-2-1-14(20-26-3-4-34-20)18-17(16)29-21(33-18)30-8-12-6-13(9-30)28-12/h1-5,7,12-13,28,31H,6,8-10H2
InChIKeyDVNFZGMTGJWXPP-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.20
Rot. Bonds5

About [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol

[6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 142395677) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID142395677
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name[6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOCc1cnc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3S/c23-22(24,25)15-5-11(10-31)7-27-19(15)32-16-2-1-14(20-26-3-4-34-20)18-17(16)29-21(33-18)30-8-12-6-13(9-30)28-12/h1-5,7,12-13,28,31H,6,8-10H2
InChIKeyDVNFZGMTGJWXPP-UHFFFAOYSA-N
XLogP4.20
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 142395677) is [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol is OCc1cnc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)c(C(F)(F)F)c1.
What is the InChIKey of [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is DVNFZGMTGJWXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c23-22(24,25)15-5-11(10-31)7-27-19(15)32-16-2-1-14(20-26-3-4-34-20)18-17(16)29-21(33-18)30-8-12-6-13(9-30)28-12/h1-5,7,12-13,28,31H,6,8-10H2.
What are the key properties of [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol?
[6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 489.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 142395677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).