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

C23H32N4O3S — CID 28820914

IUPACN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-4-26-11-13-27(14-12-26)21(20-6-5-15-31-20)17(2)25-23(29)22(28)24-16-18-7-9-19(30-3)10-8-18/h5-10,15,17,21H,4,11-14,16H2,1-3H3,(H,24,28)(H,25,29)/t17-,21+/m1/s1
InChIKeyXQZOPPAVPCKYKH-UTKZUKDTSA-N
MW444.60 g/mol
LogP2.26
Rot. Bonds8

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

N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 28820914) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
PubChem CID28820914
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-4-26-11-13-27(14-12-26)21(20-6-5-15-31-20)17(2)25-23(29)22(28)24-16-18-7-9-19(30-3)10-8-18/h5-10,15,17,21H,4,11-14,16H2,1-3H3,(H,24,28)(H,25,29)/t17-,21+/m1/s1
InChIKeyXQZOPPAVPCKYKH-UTKZUKDTSA-N
XLogP2.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.26
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-[(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'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
CID 92665853
N-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
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-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866494
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-(furan-2-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866499

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-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide (CID 28820914) is N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide is CCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccc(OC)cc2)CC1.
What is the InChIKey of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is XQZOPPAVPCKYKH-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-4-26-11-13-27(14-12-26)21(20-6-5-15-31-20)17(2)25-23(29)22(28)24-16-18-7-9-19(30-3)10-8-18/h5-10,15,17,21H,4,11-14,16H2,1-3H3,(H,24,28)(H,25,29)/t17-,21+/m1/s1.
What are the key properties of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide?
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 444.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 28820914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).