2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide

C27H32N6O3S — CID 123598592

About 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123598592) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123598592
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: C=C(CCC1=NC(NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)N=C1C)C(=O)N1CCN(CC)CC1
• InChI: InChI=1S/C27H32N6O3S/c1-4-32-10-12-33(13-11-32)26(35)17(2)5-7-21-18(3)28-27(30-21)31-24(34)22-16-37-25(29-22)20-6-8-23-19(15-20)9-14-36-23/h6,8,15-16,27H,2,4-5,7,9-14H2,1,3H3,(H,31,34)
• InChIKey: NQAKMDODLLCVFX-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide (CID 123598592) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide is C=C(CCC1=NC(NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)N=C1C)C(=O)N1CCN(CC)CC1.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is NQAKMDODLLCVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-4-32-10-12-33(13-11-32)26(35)17(2)5-7-21-18(3)28-27(30-21)31-24(34)22-16-37-25(29-22)20-6-8-23-19(15-20)9-14-36-23/h6,8,15-16,27H,2,4-5,7,9-14H2,1,3H3,(H,31,34).

What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide?

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[3-(4-ethylpiperazine-1-carbonyl)but-3-enyl]-5-methyl-2H-imidazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123598592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).