3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C27H25F3N4O3S — CID 67324310

IUPAC3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCc1cc(C(=O)NCC2(c3nc(-c4ccccc4)cs3)CCOCC2)cc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H25F3N4O3S/c1-2-17-12-19(22-33-24(37-34-22)27(28,29)30)14-20(13-17)23(35)31-16-26(8-10-36-11-9-26)25-32-21(15-38-25)18-6-4-3-5-7-18/h3-7,12-15H,2,8-11,16H2,1H3,(H,31,35)
InChIKeyJGNNAVFIZYGTPR-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.92
Rot. Bonds7

About 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 67324310) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID67324310
Molecular FormulaC27H25F3N4O3S
Molecular Weight542.58 g/mol
Exact Mass542.16
IUPAC Name3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCc1cc(C(=O)NCC2(c3nc(-c4ccccc4)cs3)CCOCC2)cc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H25F3N4O3S/c1-2-17-12-19(22-33-24(37-34-22)27(28,29)30)14-20(13-17)23(35)31-16-26(8-10-36-11-9-26)25-32-21(15-38-25)18-6-4-3-5-7-18/h3-7,12-15H,2,8-11,16H2,1H3,(H,31,35)
InChIKeyJGNNAVFIZYGTPR-UHFFFAOYSA-N
XLogP5.92
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 67324310) is 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CCc1cc(C(=O)NCC2(c3nc(-c4ccccc4)cs3)CCOCC2)cc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is JGNNAVFIZYGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c1-2-17-12-19(22-33-24(37-34-22)27(28,29)30)14-20(13-17)23(35)31-16-26(8-10-36-11-9-26)25-32-21(15-38-25)18-6-4-3-5-7-18/h3-7,12-15H,2,8-11,16H2,1H3,(H,31,35).
What are the key properties of 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 542.58 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 67324310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).