1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

C17H24N4S — CID 77080320

IUPAC1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(Cc3nccn3C)CC2)cc1
InChIInChI=1S/C17H24N4S/c1-19-8-7-18-17(19)14-21-11-9-20(10-12-21)13-15-3-5-16(22-2)6-4-15/h3-8H,9-14H2,1-2H3
InChIKeyKJQBNIPRJLYBNX-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.46
Rot. Bonds5

About 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 77080320) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID77080320
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(Cc3nccn3C)CC2)cc1
InChIInChI=1S/C17H24N4S/c1-19-8-7-18-17(19)14-21-11-9-20(10-12-21)13-15-3-5-16(22-2)6-4-15/h3-8H,9-14H2,1-2H3
InChIKeyKJQBNIPRJLYBNX-UHFFFAOYSA-N
XLogP2.46
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 172897333
1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane
CID 3865678
(2S)-4-[(4-fluorophenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95297188
1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 74235053
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
1-[(1-methylimidazol-2-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]piperazine
CID 75470884
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95311644
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 77080320) is 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(Cc3nccn3C)CC2)cc1.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is KJQBNIPRJLYBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-19-8-7-18-17(19)14-21-11-9-20(10-12-21)13-15-3-5-16(22-2)6-4-15/h3-8H,9-14H2,1-2H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 316.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 77080320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).