2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol

C20H18F6N4O3S — CID 142395712

IUPAC2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H18F6N4O3S/c1-18(31,19(21,22)23)12-6-11(16-27-4-5-34-16)14-13(15(12)33-20(24,25)26)29-17(32-14)30-7-9-2-3-10(8-30)28-9/h4-6,9-10,28,31H,2-3,7-8H2,1H3
InChIKeyYVQGNZKTKSCTRO-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.56
Rot. Bonds4

About 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol

2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 142395712) has the molecular formula C20H18F6N4O3S and a molecular weight of 508.44 g/mol. Its IUPAC name is 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID142395712
Molecular FormulaC20H18F6N4O3S
Molecular Weight508.44 g/mol
Exact Mass508.10
IUPAC Name2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H18F6N4O3S/c1-18(31,19(21,22)23)12-6-11(16-27-4-5-34-16)14-13(15(12)33-20(24,25)26)29-17(32-14)30-7-9-2-3-10(8-30)28-9/h4-6,9-10,28,31H,2-3,7-8H2,1H3
InChIKeyYVQGNZKTKSCTRO-UHFFFAOYSA-N
XLogP4.56
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol (CID 142395712) is 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YVQGNZKTKSCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O3S/c1-18(31,19(21,22)23)12-6-11(16-27-4-5-34-16)14-13(15(12)33-20(24,25)26)29-17(32-14)30-7-9-2-3-10(8-30)28-9/h4-6,9-10,28,31H,2-3,7-8H2,1H3.
What are the key properties of 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 508.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 142395712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).