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

C22H23F3N4O3S — CID 53311651

IUPACN-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide
SMILESO=C(CCCc1noc(C(F)(F)F)n1)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1
InChIInChI=1S/C22H23F3N4O3S/c23-22(24,25)19-28-17(29-32-19)7-4-8-18(30)26-14-21(9-11-31-12-10-21)20-27-16(13-33-20)15-5-2-1-3-6-15/h1-3,5-6,13H,4,7-12,14H2,(H,26,30)
InChIKeyRIILKMIBUPBPDX-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.40
Rot. Bonds8

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

N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide (PubChem CID 53311651) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide
PubChem CID53311651
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC NameN-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide
SMILESO=C(CCCc1noc(C(F)(F)F)n1)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1
InChIInChI=1S/C22H23F3N4O3S/c23-22(24,25)19-28-17(29-32-19)7-4-8-18(30)26-14-21(9-11-31-12-10-21)20-27-16(13-33-20)15-5-2-1-3-6-15/h1-3,5-6,13H,4,7-12,14H2,(H,26,30)
InChIKeyRIILKMIBUPBPDX-UHFFFAOYSA-N
XLogP4.40
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide?
The IUPAC name of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide (CID 53311651) is N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide.
What is the SMILES notation for N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide?
The canonical SMILES for N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide is O=C(CCCc1noc(C(F)(F)F)n1)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.
What is the InChIKey of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide?
The InChIKey is RIILKMIBUPBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c23-22(24,25)19-28-17(29-32-19)7-4-8-18(30)26-14-21(9-11-31-12-10-21)20-27-16(13-33-20)15-5-2-1-3-6-15/h1-3,5-6,13H,4,7-12,14H2,(H,26,30).
What are the key properties of N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide?
N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide has a molecular weight of 480.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide is sourced from PubChem (CID 53311651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).