2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C22H21Cl2N3O3S — CID 87561835

IUPAC2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESC#CCN1C(=O)CN(CCc2ccc(Cl)cc2Cl)C(=O)C1CC(=O)NCc1cccs1
InChIInChI=1S/C22H21Cl2N3O3S/c1-2-8-27-19(12-20(28)25-13-17-4-3-10-31-17)22(30)26(14-21(27)29)9-7-15-5-6-16(23)11-18(15)24/h1,3-6,10-11,19H,7-9,12-14H2,(H,25,28)
InChIKeyXGLWFHJJWZVXMB-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.98
Rot. Bonds8

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

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 87561835) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID87561835
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC Name2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESC#CCN1C(=O)CN(CCc2ccc(Cl)cc2Cl)C(=O)C1CC(=O)NCc1cccs1
InChIInChI=1S/C22H21Cl2N3O3S/c1-2-8-27-19(12-20(28)25-13-17-4-3-10-31-17)22(30)26(14-21(27)29)9-7-15-5-6-16(23)11-18(15)24/h1,3-6,10-11,19H,7-9,12-14H2,(H,25,28)
InChIKeyXGLWFHJJWZVXMB-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 68748027
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
CID 68751217
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-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 88980645
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
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-[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
N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide
CID 68751999
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 68750806
ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
CID 68798526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 87561835) is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is C#CCN1C(=O)CN(CCc2ccc(Cl)cc2Cl)C(=O)C1CC(=O)NCc1cccs1.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XGLWFHJJWZVXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-2-8-27-19(12-20(28)25-13-17-4-3-10-31-17)22(30)26(14-21(27)29)9-7-15-5-6-16(23)11-18(15)24/h1,3-6,10-11,19H,7-9,12-14H2,(H,25,28).
What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 478.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 87561835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).