4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine

C17H24N6O2S — CID 168630650

IUPAC4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine
SMILESCc1cn(N=Cc2ccc(N3CCN(C)CC3)cc2S(C)(=O)=O)c(N)n1
InChIInChI=1S/C17H24N6O2S/c1-13-12-23(17(18)20-13)19-11-14-4-5-15(10-16(14)26(3,24)25)22-8-6-21(2)7-9-22/h4-5,10-12H,6-9H2,1-3H3,(H2,18,20)
InChIKeyOTTJFXNZXORFFT-UHFFFAOYSA-N
MW376.49 g/mol
LogP0.81
Rot. Bonds4

About 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine

4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine (PubChem CID 168630650) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine.

Molecular Properties

Compound Name4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine
PubChem CID168630650
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine
SMILESCc1cn(N=Cc2ccc(N3CCN(C)CC3)cc2S(C)(=O)=O)c(N)n1
InChIInChI=1S/C17H24N6O2S/c1-13-12-23(17(18)20-13)19-11-14-4-5-15(10-16(14)26(3,24)25)22-8-6-21(2)7-9-22/h4-5,10-12H,6-9H2,1-3H3,(H2,18,20)
InChIKeyOTTJFXNZXORFFT-UHFFFAOYSA-N
XLogP0.81
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630140
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
CID 139564494
1-[(3-chloro-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628790
1-[(2-cyclopropylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629566
1-[[2-(azepan-1-ylmethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629078
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dibromophenol
CID 168630885
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
CID 168631311
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-(4-methylpiperazin-1-yl)quinazoline
CID 156905453
1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492
6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid
CID 87680464

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine?
The IUPAC name of 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine (CID 168630650) is 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine.
What is the SMILES notation for 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine?
The canonical SMILES for 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine is Cc1cn(N=Cc2ccc(N3CCN(C)CC3)cc2S(C)(=O)=O)c(N)n1.
What is the InChIKey of 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine?
The InChIKey is OTTJFXNZXORFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-13-12-23(17(18)20-13)19-11-14-4-5-15(10-16(14)26(3,24)25)22-8-6-21(2)7-9-22/h4-5,10-12H,6-9H2,1-3H3,(H2,18,20).
What are the key properties of 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine?
4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine has a molecular weight of 376.49 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methylideneamino]imidazol-2-amine is sourced from PubChem (CID 168630650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).