2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole

C21H23F3N4OS — CID 159228109

IUPAC2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
SMILESCC(C)(C)C12CCC(CN(c3nc4c(C(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2
InChIInChI=1S/C21H23F3N4OS/c1-19(2,3)20-7-6-12(27-20)10-28(11-20)18-26-15-14(21(22,23)24)5-4-13(16(15)29-18)17-25-8-9-30-17/h4-5,8-9,12,27H,6-7,10-11H2,1-3H3
InChIKeyKSNWXVDNMYNHBG-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.33
Rot. Bonds2

About 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole

2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 159228109) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
PubChem CID159228109
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC Name2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
SMILESCC(C)(C)C12CCC(CN(c3nc4c(C(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2
InChIInChI=1S/C21H23F3N4OS/c1-19(2,3)20-7-6-12(27-20)10-28(11-20)18-26-15-14(21(22,23)24)5-4-13(16(15)29-18)17-25-8-9-30-17/h4-5,8-9,12,27H,6-7,10-11H2,1-3H3
InChIKeyKSNWXVDNMYNHBG-UHFFFAOYSA-N
XLogP5.33
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole (CID 159228109) is 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole is CC(C)(C)C12CCC(CN(c3nc4c(C(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2.
What is the InChIKey of 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is KSNWXVDNMYNHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c1-19(2,3)20-7-6-12(27-20)10-28(11-20)18-26-15-14(21(22,23)24)5-4-13(16(15)29-18)17-25-8-9-30-17/h4-5,8-9,12,27H,6-7,10-11H2,1-3H3.
What are the key properties of 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 436.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 159228109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).