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

C19H17F3N4O4S — CID 142395719

IUPACethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c1-2-28-17(27)12-6-11(16-23-3-4-31-16)14-13(15(12)30-19(20,21)22)25-18(29-14)26-7-9-5-10(8-26)24-9/h3-4,6,9-10,24H,2,5,7-8H2,1H3
InChIKeyPWQNTQWUIVQOEW-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.58
Rot. Bonds5

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

ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (PubChem CID 142395719) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
PubChem CID142395719
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Nameethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c1-2-28-17(27)12-6-11(16-23-3-4-31-16)14-13(15(12)30-19(20,21)22)25-18(29-14)26-7-9-5-10(8-26)24-9/h3-4,6,9-10,24H,2,5,7-8H2,1H3
InChIKeyPWQNTQWUIVQOEW-UHFFFAOYSA-N
XLogP3.58
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (CID 142395719) is ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
The InChIKey is PWQNTQWUIVQOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-2-28-17(27)12-6-11(16-23-3-4-31-16)14-13(15(12)30-19(20,21)22)25-18(29-14)26-7-9-5-10(8-26)24-9/h3-4,6,9-10,24H,2,5,7-8H2,1H3.
What are the key properties of ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate has a molecular weight of 454.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 142395719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).