ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate

C20H19F3N4O4S — CID 142396616

IUPACethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C20H19F3N4O4S/c1-2-29-18(28)13-7-12(17-24-5-6-32-17)15-14(16(13)31-20(21,22)23)26-19(30-15)27-8-10-3-4-11(9-27)25-10/h5-7,10-11,25H,2-4,8-9H2,1H3
InChIKeyIWYWNEXNPSGJFT-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate

ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (PubChem CID 142396616) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
PubChem CID142396616
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Nameethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C20H19F3N4O4S/c1-2-29-18(28)13-7-12(17-24-5-6-32-17)15-14(16(13)31-20(21,22)23)26-19(30-15)27-8-10-3-4-11(9-27)25-10/h5-7,10-11,25H,2-4,8-9H2,1H3
InChIKeyIWYWNEXNPSGJFT-UHFFFAOYSA-N
XLogP3.97
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate with MolForge

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Related Compounds

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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
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
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
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
3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191813
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
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-[[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
2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol
CID 166787953
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
7-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 142396371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (CID 142396616) is ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
The InChIKey is IWYWNEXNPSGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-2-29-18(28)13-7-12(17-24-5-6-32-17)15-14(16(13)31-20(21,22)23)26-19(30-15)27-8-10-3-4-11(9-27)25-10/h5-7,10-11,25H,2-4,8-9H2,1H3.
What are the key properties of ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?
ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate has a molecular weight of 468.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 142396616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).