N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C24H32Cl2N4O2S2 — CID 174792870

About N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 174792870) has the molecular formula C24H32Cl2N4O2S2 and a molecular weight of 543.59 g/mol. Its IUPAC name is N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
• PubChem CID: 174792870
• Molecular Formula: C24H32Cl2N4O2S2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 542.13
• IUPAC Name: N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(CN)cc3)cs2)cc1C.Cl.Cl
• InChI: InChI=1S/C24H30N4O2S2.2ClH/c1-5-28(4)16-26-23-11-17(2)20(10-18(23)3)12-24-27-21(14-31-24)15-32(29,30)22-8-6-19(13-25)7-9-22;;/h6-11,14,16H,5,12-13,15,25H2,1-4H3;2*1H/b26-16+
• InChIKey: BCNWTOXVFILREG-SZQCDHDFSA-N
• XLogP: 5.24
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

The IUPAC name of N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 174792870) is N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

What is the SMILES notation for N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

The canonical SMILES for N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(CN)cc3)cs2)cc1C.Cl.Cl.

What is the InChIKey of N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

The InChIKey is BCNWTOXVFILREG-SZQCDHDFSA-N. The full InChI is InChI=1S/C24H30N4O2S2.2ClH/c1-5-28(4)16-26-23-11-17(2)20(10-18(23)3)12-24-27-21(14-31-24)15-32(29,30)22-8-6-19(13-25)7-9-22;;/h6-11,14,16H,5,12-13,15,25H2,1-4H3;2*1H/b26-16+;;.

What are the key properties of N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 543.59 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 174792870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).