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

C26H20F3N5O3S — CID 71244911

IUPACN-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESN#Cc1ccc(-c2csc(C3(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)CCOCC3)n2)cc1
InChIInChI=1S/C26H20F3N5O3S/c27-26(28,29)23-33-21(34-37-23)18-2-1-3-19(12-18)22(35)31-15-25(8-10-36-11-9-25)24-32-20(14-38-24)17-6-4-16(13-30)5-7-17/h1-7,12,14H,8-11,15H2,(H,31,35)
InChIKeyZENMLHCWEWXTRF-UHFFFAOYSA-N
MW539.54 g/mol
LogP5.23
Rot. Bonds6

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

N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 71244911) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID71244911
Molecular FormulaC26H20F3N5O3S
Molecular Weight539.54 g/mol
Exact Mass539.12
IUPAC NameN-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESN#Cc1ccc(-c2csc(C3(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)CCOCC3)n2)cc1
InChIInChI=1S/C26H20F3N5O3S/c27-26(28,29)23-33-21(34-37-23)18-2-1-3-19(12-18)22(35)31-15-25(8-10-36-11-9-25)24-32-20(14-38-24)17-6-4-16(13-30)5-7-17/h1-7,12,14H,8-11,15H2,(H,31,35)
InChIKeyZENMLHCWEWXTRF-UHFFFAOYSA-N
XLogP5.23
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 71244911) is N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is N#Cc1ccc(-c2csc(C3(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)CCOCC3)n2)cc1.
What is the InChIKey of N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is ZENMLHCWEWXTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c27-26(28,29)23-33-21(34-37-23)18-2-1-3-19(12-18)22(35)31-15-25(8-10-36-11-9-25)24-32-20(14-38-24)17-6-4-16(13-30)5-7-17/h1-7,12,14H,8-11,15H2,(H,31,35).
What are the key properties of N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 539.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 71244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).