2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide

C14H19F3N3O2S+ — CID 7098111

IUPAC2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESC[NH+]1CCN(C(=O)C[C@H](NC(=O)C(F)(F)F)c2cccs2)CC1
InChIInChI=1S/C14H18F3N3O2S/c1-19-4-6-20(7-5-19)12(21)9-10(11-3-2-8-23-11)18-13(22)14(15,16)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)/p+1/t10-/m0/s1
InChIKeyBHWHPXUETORIBK-JTQLQIEISA-O
MW350.39 g/mol
LogP0.21
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide

2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide (PubChem CID 7098111) has the molecular formula C14H19F3N3O2S+ and a molecular weight of 350.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
PubChem CID7098111
Molecular FormulaC14H19F3N3O2S+
Molecular Weight350.39 g/mol
Exact Mass350.11
IUPAC Name2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESC[NH+]1CCN(C(=O)C[C@H](NC(=O)C(F)(F)F)c2cccs2)CC1
InChIInChI=1S/C14H18F3N3O2S/c1-19-4-6-20(7-5-19)12(21)9-10(11-3-2-8-23-11)18-13(22)14(15,16)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)/p+1/t10-/m0/s1
InChIKeyBHWHPXUETORIBK-JTQLQIEISA-O
XLogP0.21
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide (CID 7098111) is 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide is C[NH+]1CCN(C(=O)C[C@H](NC(=O)C(F)(F)F)c2cccs2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is BHWHPXUETORIBK-JTQLQIEISA-O. The full InChI is InChI=1S/C14H18F3N3O2S/c1-19-4-6-20(7-5-19)12(21)9-10(11-3-2-8-23-11)18-13(22)14(15,16)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)/p+1/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide?
2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 350.39 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 7098111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).