4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile

C26H25N3O2S — CID 112759899

IUPAC4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile
SMILESCOc1ccccc1N1CCN(C(=O)c2ccccc2SCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H25N3O2S/c1-31-24-8-4-3-7-23(24)28-14-16-29(17-15-28)26(30)22-6-2-5-9-25(22)32-19-21-12-10-20(18-27)11-13-21/h2-13H,14-17,19H2,1H3
InChIKeyMMXAYJCKPYDOHS-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.82
Rot. Bonds6

About 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile

4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile (PubChem CID 112759899) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile
PubChem CID112759899
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile
SMILESCOc1ccccc1N1CCN(C(=O)c2ccccc2SCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H25N3O2S/c1-31-24-8-4-3-7-23(24)28-14-16-29(17-15-28)26(30)22-6-2-5-9-25(22)32-19-21-12-10-20(18-27)11-13-21/h2-13H,14-17,19H2,1H3
InChIKeyMMXAYJCKPYDOHS-UHFFFAOYSA-N
XLogP4.82
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]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

4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
CID 112789369
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 17224606
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(2-phenylethyl)phenyl]methanone
CID 2977123
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168
4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029510
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 1108322
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile (CID 112759899) is 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile is COc1ccccc1N1CCN(C(=O)c2ccccc2SCc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile?
The InChIKey is MMXAYJCKPYDOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-31-24-8-4-3-7-23(24)28-14-16-29(17-15-28)26(30)22-6-2-5-9-25(22)32-19-21-12-10-20(18-27)11-13-21/h2-13H,14-17,19H2,1H3.
What are the key properties of 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile?
4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile has a molecular weight of 443.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 112759899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).