5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C23H25F3N4O5S — CID 118112519

IUPAC5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)CN3CCOC3=O)CC2)s1
InChIInChI=1S/C23H25F3N4O5S/c24-23(25,26)35-18-4-2-1-3-16(18)13-27-21(32)19-6-5-17(36-19)14-28-7-9-29(10-8-28)20(31)15-30-11-12-34-22(30)33/h1-6H,7-15H2,(H,27,32)
InChIKeyPXTAEHYTJBRHES-UHFFFAOYSA-N
MW526.54 g/mol
LogP2.67
Rot. Bonds8

About 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112519) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112519
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC Name5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)CN3CCOC3=O)CC2)s1
InChIInChI=1S/C23H25F3N4O5S/c24-23(25,26)35-18-4-2-1-3-16(18)13-27-21(32)19-6-5-17(36-19)14-28-7-9-29(10-8-28)20(31)15-30-11-12-34-22(30)33/h1-6H,7-15H2,(H,27,32)
InChIKeyPXTAEHYTJBRHES-UHFFFAOYSA-N
XLogP2.67
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112519) is 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)CN3CCOC3=O)CC2)s1.
What is the InChIKey of 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is PXTAEHYTJBRHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c24-23(25,26)35-18-4-2-1-3-16(18)13-27-21(32)19-6-5-17(36-19)14-28-7-9-29(10-8-28)20(31)15-30-11-12-34-22(30)33/h1-6H,7-15H2,(H,27,32).
What are the key properties of 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).