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

C19H19F3N4O4S — CID 142395724

IUPAC1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4O)nc2c1OC(F)(F)F
InChIInChI=1S/C19H19F3N4O4S/c1-9(27)12-6-13(17-23-4-5-31-17)15-14(16(12)30-19(20,21)22)24-18(29-15)25-7-10-2-3-11(8-25)26(10)28/h4-6,9-11,27-28H,2-3,7-8H2,1H3
InChIKeyUIJPCAXQTBCPBO-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.95
Rot. Bonds4

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

1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol (PubChem CID 142395724) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
PubChem CID142395724
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4O)nc2c1OC(F)(F)F
InChIInChI=1S/C19H19F3N4O4S/c1-9(27)12-6-13(17-23-4-5-31-17)15-14(16(12)30-19(20,21)22)24-18(29-15)25-7-10-2-3-11(8-25)26(10)28/h4-6,9-11,27-28H,2-3,7-8H2,1H3
InChIKeyUIJPCAXQTBCPBO-UHFFFAOYSA-N
XLogP3.95
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The IUPAC name of 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol (CID 142395724) is 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The canonical SMILES for 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol is CC(O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4O)nc2c1OC(F)(F)F.
What is the InChIKey of 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The InChIKey is UIJPCAXQTBCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-9(27)12-6-13(17-23-4-5-31-17)15-14(16(12)30-19(20,21)22)24-18(29-15)25-7-10-2-3-11(8-25)26(10)28/h4-6,9-11,27-28H,2-3,7-8H2,1H3.
What are the key properties of 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol has a molecular weight of 456.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-hydroxy-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol is sourced from PubChem (CID 142395724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).