2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole

C19H19F3N4O2S — CID 142396382

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole
SMILESCOC(C)(c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1)C(F)(F)F
InChIInChI=1S/C19H19F3N4O2S/c1-18(27-2,19(20,21)22)10-5-13(16-23-3-4-29-16)15-14(6-10)25-17(28-15)26-8-11-7-12(9-26)24-11/h3-6,11-12,24H,7-9H2,1-2H3
InChIKeyYGBQIWSOAOLYPH-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.93
Rot. Bonds4

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole (PubChem CID 142396382) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole
PubChem CID142396382
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole
SMILESCOC(C)(c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1)C(F)(F)F
InChIInChI=1S/C19H19F3N4O2S/c1-18(27-2,19(20,21)22)10-5-13(16-23-3-4-29-16)15-14(6-10)25-17(28-15)26-8-11-7-12(9-26)24-11/h3-6,11-12,24H,7-9H2,1-2H3
InChIKeyYGBQIWSOAOLYPH-UHFFFAOYSA-N
XLogP3.93
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
CID 142396495
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-methyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 146937239
1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol
CID 149429693
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol
CID 142395944
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-5-[2,2,2-trifluoro-1-(2-methoxyethoxy)ethyl]-1,3-benzoxazole
CID 142396113
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396357
carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 159483242
2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 146215246
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142396555
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
2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide
CID 142396707
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole (CID 142396382) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole is COC(C)(c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1)C(F)(F)F.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole?
The InChIKey is YGBQIWSOAOLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-18(27-2,19(20,21)22)10-5-13(16-23-3-4-29-16)15-14(6-10)25-17(28-15)26-8-11-7-12(9-26)24-11/h3-6,11-12,24H,7-9H2,1-2H3.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole has a molecular weight of 424.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 142396382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).