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

C22H30N4O3S — CID 92665796

IUPACN-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O3S/c1-16(20(19-5-4-14-30-19)26-12-10-25(2)11-13-26)24-22(28)21(27)23-15-17-6-8-18(29-3)9-7-17/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,23,27)(H,24,28)/t16-,20-/m0/s1
InChIKeyWNDHZNNGXGSQGJ-JXFKEZNVSA-N
MW430.57 g/mol
LogP1.87
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 92665796) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID92665796
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O3S/c1-16(20(19-5-4-14-30-19)26-12-10-25(2)11-13-26)24-22(28)21(27)23-15-17-6-8-18(29-3)9-7-17/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,23,27)(H,24,28)/t16-,20-/m0/s1
InChIKeyWNDHZNNGXGSQGJ-JXFKEZNVSA-N
XLogP1.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.87
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'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28820914
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28821141
N-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820820
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
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-fluorophenyl)methyl]oxamide
CID 92665853

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (CID 92665796) is N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is COc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is WNDHZNNGXGSQGJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-16(20(19-5-4-14-30-19)26-12-10-25(2)11-13-26)24-22(28)21(27)23-15-17-6-8-18(29-3)9-7-17/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,23,27)(H,24,28)/t16-,20-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 430.57 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 92665796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).