N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide

C28H32N4O5S — CID 20866494

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCOc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H32N4O5S/c1-19(30-28(34)27(33)29-17-20-5-10-23-24(16-20)37-18-36-23)26(25-4-3-15-38-25)32-13-11-31(12-14-32)21-6-8-22(35-2)9-7-21/h3-10,15-16,19,26H,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyQEIKSQFMJIFCMS-UHFFFAOYSA-N
MW536.65 g/mol
LogP3.17
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 20866494) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID20866494
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCOc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H32N4O5S/c1-19(30-28(34)27(33)29-17-20-5-10-23-24(16-20)37-18-36-23)26(25-4-3-15-38-25)32-13-11-31(12-14-32)21-6-8-22(35-2)9-7-21/h3-10,15-16,19,26H,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyQEIKSQFMJIFCMS-UHFFFAOYSA-N
XLogP3.17
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866522
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820708
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 94860721
N-[(4-methoxyphenyl)methyl]-N'-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866354
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'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665796
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-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
N-[2-(dimethylamino)ethyl]-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866486
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28820914

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (CID 20866494) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is QEIKSQFMJIFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-19(30-28(34)27(33)29-17-20-5-10-23-24(16-20)37-18-36-23)26(25-4-3-15-38-25)32-13-11-31(12-14-32)21-6-8-22(35-2)9-7-21/h3-10,15-16,19,26H,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 536.65 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 20866494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).