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

C17H14ClF3N4O2S — CID 142396371

IUPAC7-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESFC(F)(F)c1c(Cl)cc(-c2nccs2)c2oc(N3CC4COCC(C3)N4)nc12
InChIInChI=1S/C17H14ClF3N4O2S/c18-11-3-10(15-22-1-2-28-15)14-13(12(11)17(19,20)21)24-16(27-14)25-4-8-6-26-7-9(5-25)23-8/h1-3,8-9,23H,4-7H2
InChIKeyRALZLIQIRXYHEE-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.80
Rot. Bonds2

About 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

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 (PubChem CID 142396371) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID142396371
Molecular FormulaC17H14ClF3N4O2S
Molecular Weight430.84 g/mol
Exact Mass430.05
IUPAC Name7-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESFC(F)(F)c1c(Cl)cc(-c2nccs2)c2oc(N3CC4COCC(C3)N4)nc12
InChIInChI=1S/C17H14ClF3N4O2S/c18-11-3-10(15-22-1-2-28-15)14-13(12(11)17(19,20)21)24-16(27-14)25-4-8-6-26-7-9(5-25)23-8/h1-3,8-9,23H,4-7H2
InChIKeyRALZLIQIRXYHEE-UHFFFAOYSA-N
XLogP3.80
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1c(Cl)cc(-c2nccs2)c2oc(N3CC4COCC(C3)N4)nc12.
What is the InChIKey of 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?
The InChIKey is RALZLIQIRXYHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c18-11-3-10(15-22-1-2-28-15)14-13(12(11)17(19,20)21)24-16(27-14)25-4-8-6-26-7-9(5-25)23-8/h1-3,8-9,23H,4-7H2.
What are the key properties of 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?
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 has a molecular weight of 430.84 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142396371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).