2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

C20H21F3N4O3S — CID 142395710

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCOC(C)(C)c1cc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C20H21F3N4O3S/c1-19(2,28-3)13-5-12(14-8-31-9-24-14)16-15(17(13)30-20(21,22)23)26-18(29-16)27-6-10-4-11(7-27)25-10/h5,8-11,25H,4,6-7H2,1-3H3
InChIKeyDBGDQBVAMXKVBN-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.28
Rot. Bonds5

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 142395710) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID142395710
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCOC(C)(C)c1cc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C20H21F3N4O3S/c1-19(2,28-3)13-5-12(14-8-31-9-24-14)16-15(17(13)30-20(21,22)23)26-18(29-16)27-6-10-4-11(7-27)25-10/h5,8-11,25H,4,6-7H2,1-3H3
InChIKeyDBGDQBVAMXKVBN-UHFFFAOYSA-N
XLogP4.28
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 142395710) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is COC(C)(C)c1cc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is DBGDQBVAMXKVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-19(2,28-3)13-5-12(14-8-31-9-24-14)16-15(17(13)30-20(21,22)23)26-18(29-16)27-6-10-4-11(7-27)25-10/h5,8-11,25H,4,6-7H2,1-3H3.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 454.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 142395710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).