N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C26H28N4O3S2 — CID 44609120

About N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 44609120) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 44609120
• Molecular Formula: C26H28N4O3S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: Cc1cccc(-c2sc(N(C)C)nc2C(=O)N2CCSC2CNC(=O)c2cccc3c2CCO3)c1
• InChI: InChI=1S/C26H28N4O3S2/c1-16-6-4-7-17(14-16)23-22(28-26(35-23)29(2)3)25(32)30-11-13-34-21(30)15-27-24(31)19-8-5-9-20-18(19)10-12-33-20/h4-9,14,21H,10-13,15H2,1-3H3,(H,27,31)
• InChIKey: QHSJZUJGZFCIGX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The IUPAC name of N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 44609120) is N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

What is the SMILES notation for N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The canonical SMILES for N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is Cc1cccc(-c2sc(N(C)C)nc2C(=O)N2CCSC2CNC(=O)c2cccc3c2CCO3)c1.

What is the InChIKey of N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The InChIKey is QHSJZUJGZFCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-16-6-4-7-17(14-16)23-22(28-26(35-23)29(2)3)25(32)30-11-13-34-21(30)15-27-24(31)19-8-5-9-20-18(19)10-12-33-20/h4-9,14,21H,10-13,15H2,1-3H3,(H,27,31).

What are the key properties of N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 44609120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).