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

C27H29N3O4S — CID 68750806

IUPAC2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESO=C(CC1C(=O)N(Cc2ccccc2)CC(=O)N1CCc1cccs1)NCCc1ccc(O)cc1
InChIInChI=1S/C27H29N3O4S/c31-22-10-8-20(9-11-22)12-14-28-25(32)17-24-27(34)29(18-21-5-2-1-3-6-21)19-26(33)30(24)15-13-23-7-4-16-35-23/h1-11,16,24,31H,12-15,17-19H2,(H,28,32)
InChIKeySONYIFKZPVNKKF-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.98
Rot. Bonds10

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

2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 68750806) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
PubChem CID68750806
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESO=C(CC1C(=O)N(Cc2ccccc2)CC(=O)N1CCc1cccs1)NCCc1ccc(O)cc1
InChIInChI=1S/C27H29N3O4S/c31-22-10-8-20(9-11-22)12-14-28-25(32)17-24-27(34)29(18-21-5-2-1-3-6-21)19-26(33)30(24)15-13-23-7-4-16-35-23/h1-11,16,24,31H,12-15,17-19H2,(H,28,32)
InChIKeySONYIFKZPVNKKF-UHFFFAOYSA-N
XLogP2.98
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 68750806) is 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is O=C(CC1C(=O)N(Cc2ccccc2)CC(=O)N1CCc1cccs1)NCCc1ccc(O)cc1.
What is the InChIKey of 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The InChIKey is SONYIFKZPVNKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-22-10-8-20(9-11-22)12-14-28-25(32)17-24-27(34)29(18-21-5-2-1-3-6-21)19-26(33)30(24)15-13-23-7-4-16-35-23/h1-11,16,24,31H,12-15,17-19H2,(H,28,32).
What are the key properties of 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 491.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 68750806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).