2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

C33H36N6O — CID 134499885

IUPAC2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)C[C@@H]2C)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C33H36N6O/c1-24-18-25(2)30(33(40)39-17-16-38(22-26(39)3)32-11-7-5-9-28(32)21-35)19-29(24)23-36-12-14-37(15-13-36)31-10-6-4-8-27(31)20-34/h4-11,18-19,26H,12-17,22-23H2,1-3H3/t26-/m0/s1
InChIKeyTXBVRUYWKFPHBA-SANMLTNESA-N
MW532.69 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134499885) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134499885
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)C[C@@H]2C)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C33H36N6O/c1-24-18-25(2)30(33(40)39-17-16-38(22-26(39)3)32-11-7-5-9-28(32)21-35)19-29(24)23-36-12-14-37(15-13-36)31-10-6-4-8-27(31)20-34/h4-11,18-19,26H,12-17,22-23H2,1-3H3/t26-/m0/s1
InChIKeyTXBVRUYWKFPHBA-SANMLTNESA-N
XLogP4.72
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698
5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 134515492
2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 134499976
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile
CID 134513812
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (CID 134499885) is 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)C[C@@H]2C)cc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is TXBVRUYWKFPHBA-SANMLTNESA-N. The full InChI is InChI=1S/C33H36N6O/c1-24-18-25(2)30(33(40)39-17-16-38(22-26(39)3)32-11-7-5-9-28(32)21-35)19-29(24)23-36-12-14-37(15-13-36)31-10-6-4-8-27(31)20-34/h4-11,18-19,26H,12-17,22-23H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 532.69 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134499885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).