1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one

C26H32N4O4S — CID 71261357

IUPAC1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3N3CCCS3(=O)=O)CC2)c(C)c1
InChIInChI=1S/C26H32N4O4S/c1-19-6-9-23(20(2)17-19)27-12-14-28(15-13-27)26(32)22-8-7-21(29-10-3-5-25(29)31)18-24(22)30-11-4-16-35(30,33)34/h6-9,17-18H,3-5,10-16H2,1-2H3
InChIKeyYNISLCNVVBZBBX-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one

1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 71261357) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one
PubChem CID71261357
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3N3CCCS3(=O)=O)CC2)c(C)c1
InChIInChI=1S/C26H32N4O4S/c1-19-6-9-23(20(2)17-19)27-12-14-28(15-13-27)26(32)22-8-7-21(29-10-3-5-25(29)31)18-24(22)30-11-4-16-35(30,33)34/h6-9,17-18H,3-5,10-16H2,1-2H3
InChIKeyYNISLCNVVBZBBX-UHFFFAOYSA-N
XLogP2.93
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]methanone
CID 71252235
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 71252747
[2-amino-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(methylamino)phenyl]methanone
CID 89405001
tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 71252503
[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone
CID 89404998
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[2-(hydroxymethyl)-4-methylphenyl]piperazin-1-yl]methanone
CID 71252538
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone
CID 71252023
(4R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58484526
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(piperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 71252878
2-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 71252968
1-acetyl-3-[2-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-5-(2-oxopyrrolidin-1-yl)phenyl]imidazolidin-2-one
CID 71252650
2-(2,4-dimethylphenyl)thiazinane 1,1-dioxide
CID 82084355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one (CID 71261357) is 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one is Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3N3CCCS3(=O)=O)CC2)c(C)c1.
What is the InChIKey of 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is YNISLCNVVBZBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-6-9-23(20(2)17-19)27-12-14-28(15-13-27)26(32)22-8-7-21(29-10-3-5-25(29)31)18-24(22)30-11-4-16-35(30,33)34/h6-9,17-18H,3-5,10-16H2,1-2H3.
What are the key properties of 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one?
1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 496.63 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 71261357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).