2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid

C18H20N2O4S2 — CID 68746029

IUPAC2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(CCc2cccs2)CC(=O)N1CCc1cccs1
InChIInChI=1S/C18H20N2O4S2/c21-16-12-19(7-5-13-3-1-9-25-13)18(24)15(11-17(22)23)20(16)8-6-14-4-2-10-26-14/h1-4,9-10,15H,5-8,11-12H2,(H,22,23)
InChIKeyKOTYJDBFFBFXCD-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.11
Rot. Bonds8

About 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid

2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid (PubChem CID 68746029) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid
PubChem CID68746029
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(CCc2cccs2)CC(=O)N1CCc1cccs1
InChIInChI=1S/C18H20N2O4S2/c21-16-12-19(7-5-13-3-1-9-25-13)18(24)15(11-17(22)23)20(16)8-6-14-4-2-10-26-14/h1-4,9-10,15H,5-8,11-12H2,(H,22,23)
InChIKeyKOTYJDBFFBFXCD-UHFFFAOYSA-N
XLogP2.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 68748027
2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 68753212
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-[4-[2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[2-(4-hydroxyphenyl)ethyl]amino]acetate
CID 68750291
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
ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
CID 68749270
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-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 87561835
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
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-[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
1-phenyl-3-pyridin-4-yl-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione
CID 53188423

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid (CID 68746029) is 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(CCc2cccs2)CC(=O)N1CCc1cccs1.
What is the InChIKey of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid?
The InChIKey is KOTYJDBFFBFXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c21-16-12-19(7-5-13-3-1-9-25-13)18(24)15(11-17(22)23)20(16)8-6-14-4-2-10-26-14/h1-4,9-10,15H,5-8,11-12H2,(H,22,23).
What are the key properties of 2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid?
2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid has a molecular weight of 392.50 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]acetic acid is sourced from PubChem (CID 68746029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).