N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide

C23H28N6OS — CID 86894593

About N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide

N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide (PubChem CID 86894593) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
• PubChem CID: 86894593
• Molecular Formula: C23H28N6OS
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.20
• IUPAC Name: N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
• SMILES: Cc1cccc(Cc2cnc(NC(=O)CN(C)CC3CCCN3c3cccnn3)s2)c1
• InChI: InChI=1S/C23H28N6OS/c1-17-6-3-7-18(12-17)13-20-14-24-23(31-20)26-22(30)16-28(2)15-19-8-5-11-29(19)21-9-4-10-25-27-21/h3-4,6-7,9-10,12,14,19H,5,8,11,13,15-16H2,1-2H3,(H,24,26,30)
• InChIKey: ZVIIFCQKZMRKJL-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide (CID 86894593) is N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide is Cc1cccc(Cc2cnc(NC(=O)CN(C)CC3CCCN3c3cccnn3)s2)c1.

What is the InChIKey of N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

The InChIKey is ZVIIFCQKZMRKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-17-6-3-7-18(12-17)13-20-14-24-23(31-20)26-22(30)16-28(2)15-19-8-5-11-29(19)21-9-4-10-25-27-21/h3-4,6-7,9-10,12,14,19H,5,8,11,13,15-16H2,1-2H3,(H,24,26,30).

What are the key properties of N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide has a molecular weight of 436.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 86894593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).