1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C26H30N4O2S — CID 46444660

About 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 46444660) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 46444660
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
• SMILES: Cc1ccccc1CN1CCCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1
• InChI: InChI=1S/C26H30N4O2S/c1-20-7-2-3-8-21(20)18-28-11-6-12-29(14-13-28)19-26(31)30-23(24-9-4-15-32-24)17-22(27-30)25-10-5-16-33-25/h2-5,7-10,15-16,23H,6,11-14,17-19H2,1H3
• InChIKey: VXNQGAALJNVGQO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 52.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 46444660) is 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1ccccc1CN1CCCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1.

What is the InChIKey of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is VXNQGAALJNVGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-20-7-2-3-8-21(20)18-28-11-6-12-29(14-13-28)19-26(31)30-23(24-9-4-15-32-24)17-22(27-30)25-10-5-16-33-25/h2-5,7-10,15-16,23H,6,11-14,17-19H2,1H3.

What are the key properties of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 462.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 46444660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).