N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide

C28H34N4O3S — CID 28821141

IUPACN'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H34N4O3S/c1-21(30-28(34)27(33)29-19-22-10-12-24(35-2)13-11-22)26(25-9-6-18-36-25)32-16-14-31(15-17-32)20-23-7-4-3-5-8-23/h3-13,18,21,26H,14-17,19-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,26-/m0/s1
InChIKeyWQYYEEDXKAOPKI-LVXARBLLSA-N
MW506.67 g/mol
LogP3.44
Rot. Bonds9

About N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 28821141) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
PubChem CID28821141
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H34N4O3S/c1-21(30-28(34)27(33)29-19-22-10-12-24(35-2)13-11-22)26(25-9-6-18-36-25)32-16-14-31(15-17-32)20-23-7-4-3-5-8-23/h3-13,18,21,26H,14-17,19-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,26-/m0/s1
InChIKeyWQYYEEDXKAOPKI-LVXARBLLSA-N
XLogP3.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-methoxyphenyl)methyl]oxamide
CID 28820914
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-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
CID 92665853
N-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7110794
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
CID 92766668
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821485
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821390
N-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110824

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide (CID 28821141) is N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is WQYYEEDXKAOPKI-LVXARBLLSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-21(30-28(34)27(33)29-19-22-10-12-24(35-2)13-11-22)26(25-9-6-18-36-25)32-16-14-31(15-17-32)20-23-7-4-3-5-8-23/h3-13,18,21,26H,14-17,19-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,26-/m0/s1.
What are the key properties of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 506.67 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 28821141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).