1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone

C26H22N4O3S — CID 55410804

About 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone

1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone (PubChem CID 55410804) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone
• PubChem CID: 55410804
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone
• SMILES: CN(CC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1)Cc1nc2ccccc2s1
• InChI: InChI=1S/C26H22N4O3S/c1-29(15-25-27-18-8-3-5-11-24(18)34-25)16-26(31)30-20(22-10-6-12-32-22)14-19(28-30)23-13-17-7-2-4-9-21(17)33-23/h2-13,20H,14-16H2,1H3
• InChIKey: CATVIXXPHVDJCZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 75.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone?

The IUPAC name of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone (CID 55410804) is 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone.

What is the SMILES notation for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone?

The canonical SMILES for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone is CN(CC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1)Cc1nc2ccccc2s1.

What is the InChIKey of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone?

The InChIKey is CATVIXXPHVDJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-29(15-25-27-18-8-3-5-11-24(18)34-25)16-26(31)30-20(22-10-6-12-32-22)14-19(28-30)23-13-17-7-2-4-9-21(17)33-23/h2-13,20H,14-16H2,1H3.

What are the key properties of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone?

1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone has a molecular weight of 470.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethanone is sourced from PubChem (CID 55410804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).