3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol

C23H27F3N4O3S — CID 142395901

IUPAC3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12)C(F)(F)F
InChIInChI=1S/C23H27F3N4O3S/c1-21(2,31)22(3,4)33-18(23(24,25)26)14-5-6-15(19-27-7-8-34-19)17-16(14)29-20(32-17)30-10-12-9-13(11-30)28-12/h5-8,12-13,18,28,31H,9-11H2,1-4H3
InChIKeyRKLYMNDDTWHRNE-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.67
Rot. Bonds6

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

3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol (PubChem CID 142395901) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol
PubChem CID142395901
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12)C(F)(F)F
InChIInChI=1S/C23H27F3N4O3S/c1-21(2,31)22(3,4)33-18(23(24,25)26)14-5-6-15(19-27-7-8-34-19)17-16(14)29-20(32-17)30-10-12-9-13(11-30)28-12/h5-8,12-13,18,28,31H,9-11H2,1-4H3
InChIKeyRKLYMNDDTWHRNE-UHFFFAOYSA-N
XLogP4.67
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-1,1-difluoropropan-2-ol
CID 142396554
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole
CID 142396289
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole
CID 142396664
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethanol
CID 142396576
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
CID 142396092
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
CID 142395980
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N,N-dimethylacetamide
CID 142396243
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396022
3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191672
2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 158482970
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
CID 142396513

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol (CID 142395901) is 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)OC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12)C(F)(F)F.
What is the InChIKey of 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is RKLYMNDDTWHRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-21(2,31)22(3,4)33-18(23(24,25)26)14-5-6-15(19-27-7-8-34-19)17-16(14)29-20(32-17)30-10-12-9-13(11-30)28-12/h5-8,12-13,18,28,31H,9-11H2,1-4H3.
What are the key properties of 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol?
3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 496.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 142395901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).