2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

C33H40N6OS — CID 142349122

About 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 142349122) has the molecular formula C33H40N6OS and a molecular weight of 568.79 g/mol. Its IUPAC name is 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 142349122
• Molecular Formula: C33H40N6OS
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
• SMILES: [H]N=S(=C)(C)c1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
• InChI: InChI=1S/C33H40N6OS/c1-25-21-26(2)29(22-28(25)24-36-13-15-37(16-14-36)30-10-6-5-9-27(30)23-34)33(40)39-19-17-38(18-20-39)31-11-7-8-12-32(31)41(3,4)35/h5-12,21-22,35H,3,13-20,24H2,1-2,4H3
• InChIKey: SYWQKNMDOGEZGO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 77.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (CID 142349122) is 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is [H]N=S(=C)(C)c1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.

What is the InChIKey of 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is SYWQKNMDOGEZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6OS/c1-25-21-26(2)29(22-28(25)24-36-13-15-37(16-14-36)30-10-6-5-9-27(30)23-34)33(40)39-19-17-38(18-20-39)31-11-7-8-12-32(31)41(3,4)35/h5-12,21-22,35H,3,13-20,24H2,1-2,4H3.

What are the key properties of 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?

2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 568.79 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 142349122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).