N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide

C22H29FN4O2S — CID 92665853

IUPACN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O2S/c1-3-26-10-12-27(13-11-26)20(19-5-4-14-30-19)16(2)25-22(29)21(28)24-15-17-6-8-18(23)9-7-17/h4-9,14,16,20H,3,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/t16-,20+/m1/s1
InChIKeyVKEBUWGYFCUQRH-UZLBHIALSA-N
MW432.57 g/mol
LogP2.39
Rot. Bonds7

About N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide

N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide (PubChem CID 92665853) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
PubChem CID92665853
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC NameN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O2S/c1-3-26-10-12-27(13-11-26)20(19-5-4-14-30-19)16(2)25-22(29)21(28)24-15-17-6-8-18(23)9-7-17/h4-9,14,16,20H,3,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/t16-,20+/m1/s1
InChIKeyVKEBUWGYFCUQRH-UZLBHIALSA-N
XLogP2.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28820914
N-[(4-fluorophenyl)methyl]-N'-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665747
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30888868
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821485
N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30675335
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 92665861
N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide
CID 30888861
N-[(4-methoxyphenyl)methyl]-N'-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665794
N-[(4-methoxyphenyl)methyl]-N'-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866354
N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665796
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28821141
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 92665868

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide (CID 92665853) is N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide is CCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is VKEBUWGYFCUQRH-UZLBHIALSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-3-26-10-12-27(13-11-26)20(19-5-4-14-30-19)16(2)25-22(29)21(28)24-15-17-6-8-18(23)9-7-17/h4-9,14,16,20H,3,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/t16-,20+/m1/s1.
What are the key properties of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 432.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 92665853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).