2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile

C23H26N4O3S — CID 71252747

IUPAC2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
SMILESCc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C#N)CC2)c(C)c1
InChIInChI=1S/C23H26N4O3S/c1-17-4-7-22(18(2)14-17)25-9-11-26(12-10-25)23(28)21-6-5-20(15-19(21)16-24)27-8-3-13-31(27,29)30/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyDCHDXVKORZNJIM-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.68
Rot. Bonds3

About 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile

2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile (PubChem CID 71252747) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
PubChem CID71252747
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
SMILESCc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C#N)CC2)c(C)c1
InChIInChI=1S/C23H26N4O3S/c1-17-4-7-22(18(2)14-17)25-9-11-26(12-10-25)23(28)21-6-5-20(15-19(21)16-24)27-8-3-13-31(27,29)30/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyDCHDXVKORZNJIM-UHFFFAOYSA-N
XLogP2.68
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.68
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-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
1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one
CID 71261357
[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
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(piperidine-1-carbonyl)phenyl]methanone
CID 71252425
4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
CID 107796090
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[4-(3,5,6-trimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 71252205
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 71252388

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile (CID 71252747) is 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile is Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C#N)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The InChIKey is DCHDXVKORZNJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-4-7-22(18(2)14-17)25-9-11-26(12-10-25)23(28)21-6-5-20(15-19(21)16-24)27-8-3-13-31(27,29)30/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile has a molecular weight of 438.55 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile is sourced from PubChem (CID 71252747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).