1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one

C26H32N4O4S — CID 135756561

About 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one (PubChem CID 135756561) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
• PubChem CID: 135756561
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
• SMILES: CC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1
• InChI: InChI=1S/C26H32N4O4S/c1-18(2)15-22(27-25-21-5-3-4-6-24(21)35(32,33)28-25)26(31)30-12-10-29(11-13-30)17-19-7-8-23-20(16-19)9-14-34-23/h3-8,16,18,22H,9-15,17H2,1-2H3,(H,27,28)
• InChIKey: JBGXAJTVJUJHQF-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?

The IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one (CID 135756561) is 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one.

What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?

The canonical SMILES for 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one is CC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1.

What is the InChIKey of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?

The InChIKey is JBGXAJTVJUJHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-18(2)15-22(27-25-21-5-3-4-6-24(21)35(32,33)28-25)26(31)30-12-10-29(11-13-30)17-19-7-8-23-20(16-19)9-14-34-23/h3-8,16,18,22H,9-15,17H2,1-2H3,(H,27,28).

What are the key properties of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one has a molecular weight of 496.63 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one is sourced from PubChem (CID 135756561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).