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

C26H21F3N4O4S — CID 53345127

IUPACN-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(=O)C(F)(F)F)n2)c1
InChIInChI=1S/C26H21F3N4O4S/c27-26(28,29)20(34)23-32-21(33-37-23)17-7-4-8-18(13-17)22(35)30-15-25(9-11-36-12-10-25)24-31-19(14-38-24)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,30,35)
InChIKeyXGDIVXDRILAQCH-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.08
Rot. Bonds7

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

N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 53345127) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID53345127
Molecular FormulaC26H21F3N4O4S
Molecular Weight542.54 g/mol
Exact Mass542.12
IUPAC NameN-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(=O)C(F)(F)F)n2)c1
InChIInChI=1S/C26H21F3N4O4S/c27-26(28,29)20(34)23-32-21(33-37-23)17-7-4-8-18(13-17)22(35)30-15-25(9-11-36-12-10-25)24-31-19(14-38-24)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,30,35)
InChIKeyXGDIVXDRILAQCH-UHFFFAOYSA-N
XLogP5.08
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 53345127) is N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(=O)C(F)(F)F)n2)c1.
What is the InChIKey of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is XGDIVXDRILAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c27-26(28,29)20(34)23-32-21(33-37-23)17-7-4-8-18(13-17)22(35)30-15-25(9-11-36-12-10-25)24-31-19(14-38-24)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,30,35).
What are the key properties of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 542.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoroacetyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 53345127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).