2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

C29H33FN6S — CID 134513968

IUPAC2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(SN2CCN(c3ccc(F)cn3)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H33FN6S/c1-22-17-23(2)28(37-36-15-13-35(14-16-36)29-8-7-26(30)20-32-29)18-25(22)21-33-9-11-34(12-10-33)27-6-4-3-5-24(27)19-31/h3-8,17-18,20H,9-16,21H2,1-2H3
InChIKeyZUCMFXJKZHYBKJ-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134513968) has the molecular formula C29H33FN6S and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134513968
Molecular FormulaC29H33FN6S
Molecular Weight516.69 g/mol
Exact Mass516.25
IUPAC Name2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(SN2CCN(c3ccc(F)cn3)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H33FN6S/c1-22-17-23(2)28(37-36-15-13-35(14-16-36)29-8-7-26(30)20-32-29)18-25(22)21-33-9-11-34(12-10-33)27-6-4-3-5-24(27)19-31/h3-8,17-18,20H,9-16,21H2,1-2H3
InChIKeyZUCMFXJKZHYBKJ-UHFFFAOYSA-N
XLogP4.86
TPSA49.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349029
2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349166
2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
CID 142349195
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
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-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
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
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (CID 134513968) is 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is Cc1cc(C)c(SN2CCN(c3ccc(F)cn3)CC2)cc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is ZUCMFXJKZHYBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6S/c1-22-17-23(2)28(37-36-15-13-35(14-16-36)29-8-7-26(30)20-32-29)18-25(22)21-33-9-11-34(12-10-33)27-6-4-3-5-24(27)19-31/h3-8,17-18,20H,9-16,21H2,1-2H3.
What are the key properties of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 516.69 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134513968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).