3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide

C32H35ClN8O2S — CID 24956099

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 24956099) has the molecular formula C32H35ClN8O2S and a molecular weight of 631.21 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 24956099
• Molecular Formula: C32H35ClN8O2S
• Molecular Weight: 631.21 g/mol
• Exact Mass: 630.23
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(NCCCN5CCN(C)CC5)nn4)ccc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C32H35ClN8O2S/c1-21(23-6-3-4-7-24(23)33)43-28-19-30(44-31(28)32(34)42)41-20-36-26-18-22(8-10-27(26)41)25-9-11-29(38-37-25)35-12-5-13-40-16-14-39(2)15-17-40/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H2,34,42)(H,35,38)/t21-/m1/s1
• InChIKey: YDLVAORJFSYTRF-OAQYLSRUSA-N
• XLogP: 5.49
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.21
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 24956099) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(NCCCN5CCN(C)CC5)nn4)ccc32)sc1C(N)=O)c1ccccc1Cl.

What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is YDLVAORJFSYTRF-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H35ClN8O2S/c1-21(23-6-3-4-7-24(23)33)43-28-19-30(44-31(28)32(34)42)41-20-36-26-18-22(8-10-27(26)41)25-9-11-29(38-37-25)35-12-5-13-40-16-14-39(2)15-17-40/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H2,34,42)(H,35,38)/t21-/m1/s1.

What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 631.21 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridazin-3-yl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24956099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).