2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

C26H28N4O5S2 — CID 68753212

IUPAC2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(CC1C(=O)N(CCc2cccs2)CC(=O)N1CCc1cccs1)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H28N4O5S2/c31-24(27-12-9-19-5-7-20(8-6-19)30(34)35)17-23-26(33)28(13-10-21-3-1-15-36-21)18-25(32)29(23)14-11-22-4-2-16-37-22/h1-8,15-16,23H,9-14,17-18H2,(H,27,31)
InChIKeyMCEALDCZJPBUBR-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.29
Rot. Bonds12

About 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 68753212) has the molecular formula C26H28N4O5S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
PubChem CID68753212
Molecular FormulaC26H28N4O5S2
Molecular Weight540.67 g/mol
Exact Mass540.15
IUPAC Name2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(CC1C(=O)N(CCc2cccs2)CC(=O)N1CCc1cccs1)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H28N4O5S2/c31-24(27-12-9-19-5-7-20(8-6-19)30(34)35)17-23-26(33)28(13-10-21-3-1-15-36-21)18-25(32)29(23)14-11-22-4-2-16-37-22/h1-8,15-16,23H,9-14,17-18H2,(H,27,31)
InChIKeyMCEALDCZJPBUBR-UHFFFAOYSA-N
XLogP3.29
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (CID 68753212) is 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is O=C(CC1C(=O)N(CCc2cccs2)CC(=O)N1CCc1cccs1)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is MCEALDCZJPBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S2/c31-24(27-12-9-19-5-7-20(8-6-19)30(34)35)17-23-26(33)28(13-10-21-3-1-15-36-21)18-25(32)29(23)14-11-22-4-2-16-37-22/h1-8,15-16,23H,9-14,17-18H2,(H,27,31).
What are the key properties of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 540.67 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 68753212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).