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

C19H17F5N4O3S — CID 142395834

IUPAC1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol
SMILESOC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F)C(F)F
InChIInChI=1S/C19H17F5N4O3S/c20-16(21)13(29)10-5-11(17-25-3-4-32-17)14-12(15(10)31-19(22,23)24)27-18(30-14)28-6-8-1-2-9(7-28)26-8/h3-5,8-9,13,16,26,29H,1-2,6-7H2
InChIKeyNTLYKNLDVSNBHL-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.09
Rot. Bonds5

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

1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol (PubChem CID 142395834) has the molecular formula C19H17F5N4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol
PubChem CID142395834
Molecular FormulaC19H17F5N4O3S
Molecular Weight476.43 g/mol
Exact Mass476.09
IUPAC Name1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol
SMILESOC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F)C(F)F
InChIInChI=1S/C19H17F5N4O3S/c20-16(21)13(29)10-5-11(17-25-3-4-32-17)14-12(15(10)31-19(22,23)24)27-18(30-14)28-6-8-1-2-9(7-28)26-8/h3-5,8-9,13,16,26,29H,1-2,6-7H2
InChIKeyNTLYKNLDVSNBHL-UHFFFAOYSA-N
XLogP4.09
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?
The IUPAC name of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol (CID 142395834) is 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol.
What is the SMILES notation for 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?
The canonical SMILES for 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol is OC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F)C(F)F.
What is the InChIKey of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?
The InChIKey is NTLYKNLDVSNBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O3S/c20-16(21)13(29)10-5-11(17-25-3-4-32-17)14-12(15(10)31-19(22,23)24)27-18(30-14)28-6-8-1-2-9(7-28)26-8/h3-5,8-9,13,16,26,29H,1-2,6-7H2.
What are the key properties of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol has a molecular weight of 476.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol is sourced from PubChem (CID 142395834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).