2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C26H26Cl2N4O3S — CID 163450192

IUPAC2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccncc1)NCc1cccs1
InChIInChI=1S/C26H26Cl2N4O3S/c27-20-4-3-19(22(28)14-20)8-11-31-17-25(34)32(12-7-18-5-9-29-10-6-18)23(26(31)35)15-24(33)30-16-21-2-1-13-36-21/h1-6,9-10,13-14,23H,7-8,11-12,15-17H2,(H,30,33)
InChIKeyBFYFZBHOIKHVBV-UHFFFAOYSA-N
MW545.49 g/mol
LogP3.98
Rot. Bonds10

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

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 163450192) has the molecular formula C26H26Cl2N4O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID163450192
Molecular FormulaC26H26Cl2N4O3S
Molecular Weight545.49 g/mol
Exact Mass544.11
IUPAC Name2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccncc1)NCc1cccs1
InChIInChI=1S/C26H26Cl2N4O3S/c27-20-4-3-19(22(28)14-20)8-11-31-17-25(34)32(12-7-18-5-9-29-10-6-18)23(26(31)35)15-24(33)30-16-21-2-1-13-36-21/h1-6,9-10,13-14,23H,7-8,11-12,15-17H2,(H,30,33)
InChIKeyBFYFZBHOIKHVBV-UHFFFAOYSA-N
XLogP3.98
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 87561835
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
CID 68751217
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 68748027
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 87917903
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 68750786
1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione
CID 158719350
2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 88980645
ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
CID 68746316
ethyl 2-[[2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate
CID 68753535
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 68750806
2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 68747040
N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 68753414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 163450192) is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccncc1)NCc1cccs1.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BFYFZBHOIKHVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3S/c27-20-4-3-19(22(28)14-20)8-11-31-17-25(34)32(12-7-18-5-9-29-10-6-18)23(26(31)35)15-24(33)30-16-21-2-1-13-36-21/h1-6,9-10,13-14,23H,7-8,11-12,15-17H2,(H,30,33).
What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 545.49 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 163450192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).