4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C20H24F3N5O3S — CID 1401820

IUPAC4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C20H24F3N5O3S/c1-14-2-4-15(5-3-14)31-13-12-27-8-10-28(11-9-27)17(30)7-6-16(29)24-19-26-25-18(32-19)20(21,22)23/h2-5H,6-13H2,1H3,(H,24,26,29)
InChIKeyLTMZOGUQMYKZDY-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.81
Rot. Bonds8

About 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 1401820) has the molecular formula C20H24F3N5O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID1401820
Molecular FormulaC20H24F3N5O3S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C20H24F3N5O3S/c1-14-2-4-15(5-3-14)31-13-12-27-8-10-28(11-9-27)17(30)7-6-16(29)24-19-26-25-18(32-19)20(21,22)23/h2-5H,6-13H2,1H3,(H,24,26,29)
InChIKeyLTMZOGUQMYKZDY-UHFFFAOYSA-N
XLogP2.81
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 1401820) is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is LTMZOGUQMYKZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3S/c1-14-2-4-15(5-3-14)31-13-12-27-8-10-28(11-9-27)17(30)7-6-16(29)24-19-26-25-18(32-19)20(21,22)23/h2-5H,6-13H2,1H3,(H,24,26,29).
What are the key properties of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 471.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 1401820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).