2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide

C26H26N4OS — CID 58398653

About 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide

2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide (PubChem CID 58398653) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide
• PubChem CID: 58398653
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide
• SMILES: Cc1ccc(NC(=O)Cc2ccc(N(C)C)cc2)cc1Cc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C26H26N4OS/c1-18-6-9-22(28-25(31)13-19-7-10-23(11-8-19)30(2)3)14-21(18)15-26-29-24(17-32-26)20-5-4-12-27-16-20/h4-12,14,16-17H,13,15H2,1-3H3,(H,28,31)
• InChIKey: NPIFGUMQUSAJRH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide (CID 58398653) is 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide is Cc1ccc(NC(=O)Cc2ccc(N(C)C)cc2)cc1Cc1nc(-c2cccnc2)cs1.

What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide?

The InChIKey is NPIFGUMQUSAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-6-9-22(28-25(31)13-19-7-10-23(11-8-19)30(2)3)14-21(18)15-26-29-24(17-32-26)20-5-4-12-27-16-20/h4-12,14,16-17H,13,15H2,1-3H3,(H,28,31).

What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide?

2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 58398653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).