N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide

C20H24F3N3OS2 — CID 19372980

IUPACN-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C20H24F3N3OS2/c1-15(27)24-18-6-7-19(29-18)28-13-3-8-25-9-11-26(12-10-25)17-5-2-4-16(14-17)20(21,22)23/h2,4-7,14H,3,8-13H2,1H3,(H,24,27)
InChIKeyQLZAASOFNFREFQ-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.03
Rot. Bonds7

About N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide

N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide (PubChem CID 19372980) has the molecular formula C20H24F3N3OS2 and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide
PubChem CID19372980
Molecular FormulaC20H24F3N3OS2
Molecular Weight443.56 g/mol
Exact Mass443.13
IUPAC NameN-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C20H24F3N3OS2/c1-15(27)24-18-6-7-19(29-18)28-13-3-8-25-9-11-26(12-10-25)17-5-2-4-16(14-17)20(21,22)23/h2,4-7,14H,3,8-13H2,1H3,(H,24,27)
InChIKeyQLZAASOFNFREFQ-UHFFFAOYSA-N
XLogP5.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide (CID 19372980) is N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide is CC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide?
The InChIKey is QLZAASOFNFREFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3OS2/c1-15(27)24-18-6-7-19(29-18)28-13-3-8-25-9-11-26(12-10-25)17-5-2-4-16(14-17)20(21,22)23/h2,4-7,14H,3,8-13H2,1H3,(H,24,27).
What are the key properties of N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide?
N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide has a molecular weight of 443.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 19372980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).