4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile

C21H23N3OS — CID 17405678

IUPAC4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCSCc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H23N3OS/c1-26-16-19-6-8-20(9-7-19)21(25)24-12-10-23(11-13-24)15-18-4-2-17(14-22)3-5-18/h2-9H,10-13,15-16H2,1H3
InChIKeyALPWUXIBWBAUTG-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.38
Rot. Bonds5

About 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 17405678) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID17405678
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCSCc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H23N3OS/c1-26-16-19-6-8-20(9-7-19)21(25)24-12-10-23(11-13-24)15-18-4-2-17(14-22)3-5-18/h2-9H,10-13,15-16H2,1H3
InChIKeyALPWUXIBWBAUTG-UHFFFAOYSA-N
XLogP3.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
CID 24503636
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile (CID 17405678) is 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile is CSCc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ALPWUXIBWBAUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-26-16-19-6-8-20(9-7-19)21(25)24-12-10-23(11-13-24)15-18-4-2-17(14-22)3-5-18/h2-9H,10-13,15-16H2,1H3.
What are the key properties of 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 365.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 17405678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).