[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone

C23H26N4OS — CID 46492104

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C23H26N4OS/c1-18-6-3-4-7-20(18)17-25-12-14-26(15-13-25)22(28)19-8-5-9-21(16-19)27-11-10-24-23(27)29-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeyYSHFOGWFQJYALZ-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.86
Rot. Bonds5

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone (PubChem CID 46492104) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
PubChem CID46492104
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C23H26N4OS/c1-18-6-3-4-7-20(18)17-25-12-14-26(15-13-25)22(28)19-8-5-9-21(16-19)27-11-10-24-23(27)29-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeyYSHFOGWFQJYALZ-UHFFFAOYSA-N
XLogP3.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55822246
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[4-(1H-indol-3-yl)piperidin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55823602
4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 146084829
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931176
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9162740
2,2-dimethyl-N-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 30535421
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone (CID 46492104) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone is CSc1nccn1-c1cccc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The InChIKey is YSHFOGWFQJYALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-18-6-3-4-7-20(18)17-25-12-14-26(15-13-25)22(28)19-8-5-9-21(16-19)27-11-10-24-23(27)29-2/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone has a molecular weight of 406.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 46492104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).