5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

C18H16ClF3N4O2S — CID 146215407

IUPAC5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESFC(F)(F)Oc1c(Cl)cc(-c2nccs2)c2oc(N3CC4CCCC3CN4)nc12
InChIInChI=1S/C18H16ClF3N4O2S/c19-12-6-11(16-23-4-5-29-16)14-13(15(12)28-18(20,21)22)25-17(27-14)26-8-9-2-1-3-10(26)7-24-9/h4-6,9-10,24H,1-3,7-8H2
InChIKeyDPNRXMBTZWIIRA-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.83
Rot. Bonds3

About 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 146215407) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID146215407
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESFC(F)(F)Oc1c(Cl)cc(-c2nccs2)c2oc(N3CC4CCCC3CN4)nc12
InChIInChI=1S/C18H16ClF3N4O2S/c19-12-6-11(16-23-4-5-29-16)14-13(15(12)28-18(20,21)22)25-17(27-14)26-8-9-2-1-3-10(26)7-24-9/h4-6,9-10,24H,1-3,7-8H2
InChIKeyDPNRXMBTZWIIRA-UHFFFAOYSA-N
XLogP4.83
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole with MolForge

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Related Compounds

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
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
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
5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 121331380
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
3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192107
tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione
CID 157216893
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-[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)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142395956
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 146215407) is 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is FC(F)(F)Oc1c(Cl)cc(-c2nccs2)c2oc(N3CC4CCCC3CN4)nc12.
What is the InChIKey of 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is DPNRXMBTZWIIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c19-12-6-11(16-23-4-5-29-16)14-13(15(12)28-18(20,21)22)25-17(27-14)26-8-9-2-1-3-10(26)7-24-9/h4-6,9-10,24H,1-3,7-8H2.
What are the key properties of 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 444.87 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 146215407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).