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

C19H19F3N4O3S — CID 142395843

IUPAC2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C19H19F3N4O3S/c1-18(2,27)12-6-11(16-23-3-4-30-16)14-13(15(12)29-19(20,21)22)25-17(28-14)26-7-9-5-10(8-26)24-9/h3-4,6,9-10,24,27H,5,7-8H2,1-2H3
InChIKeyYXKHXXXQZITCCU-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.63
Rot. Bonds4

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

2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol (PubChem CID 142395843) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol
PubChem CID142395843
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C19H19F3N4O3S/c1-18(2,27)12-6-11(16-23-3-4-30-16)14-13(15(12)29-19(20,21)22)25-17(28-14)26-7-9-5-10(8-26)24-9/h3-4,6,9-10,24,27H,5,7-8H2,1-2H3
InChIKeyYXKHXXXQZITCCU-UHFFFAOYSA-N
XLogP3.63
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol?
The IUPAC name of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol (CID 142395843) is 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol is CC(C)(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol?
The InChIKey is YXKHXXXQZITCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-18(2,27)12-6-11(16-23-3-4-30-16)14-13(15(12)29-19(20,21)22)25-17(28-14)26-7-9-5-10(8-26)24-9/h3-4,6,9-10,24,27H,5,7-8H2,1-2H3.
What are the key properties of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol?
2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol has a molecular weight of 440.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol is sourced from PubChem (CID 142395843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).