2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide

C44H50N12O5 — CID 123592404

About 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide

2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide (PubChem CID 123592404) has the molecular formula C44H50N12O5 and a molecular weight of 826.96 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide
• PubChem CID: 123592404
• Molecular Formula: C44H50N12O5
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.40
• IUPAC Name: 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide
• SMILES: C/C(=C\N=C\CCN1CCN(C)CC1)NC(=O)C1OC(c2[nH]nc3ccccc23)N(C)C1C1CN(c2ccncc2NC(=O)c2cnc(-c3coc4ccccc34)o2)CCN1
• InChI: InChI=1S/C44H50N12O5/c1-28(23-45-14-8-17-55-21-19-53(2)20-22-55)49-42(58)40-39(54(3)44(61-40)38-30-10-4-6-11-32(30)51-52-38)34-26-56(18-16-47-34)35-13-15-46-24-33(35)50-41(57)37-25-48-43(60-37)31-27-59-36-12-7-5-9-29(31)36/h4-7,9-15,23-25,27,34,39-40,44,47H,8,16-22,26H2,1-3H3,(H,49,58)(H,50,57)(H,51,52)/b28-23+,45-14+
• InChIKey: VIDPYHNICWVJRC-XCMMIBMUSA-N
• XLogP: 4.47
• TPSA: 185.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide?

The IUPAC name of 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide (CID 123592404) is 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide is C/C(=C\N=C\CCN1CCN(C)CC1)NC(=O)C1OC(c2[nH]nc3ccccc23)N(C)C1C1CN(c2ccncc2NC(=O)c2cnc(-c3coc4ccccc34)o2)CCN1.

What is the InChIKey of 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide?

The InChIKey is VIDPYHNICWVJRC-XCMMIBMUSA-N. The full InChI is InChI=1S/C44H50N12O5/c1-28(23-45-14-8-17-55-21-19-53(2)20-22-55)49-42(58)40-39(54(3)44(61-40)38-30-10-4-6-11-32(30)51-52-38)34-26-56(18-16-47-34)35-13-15-46-24-33(35)50-41(57)37-25-48-43(60-37)31-27-59-36-12-7-5-9-29(31)36/h4-7,9-15,23-25,27,34,39-40,44,47H,8,16-22,26H2,1-3H3,(H,49,58)(H,50,57)(H,51,52)/b28-23+,45-14+.

What are the key properties of 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide?

2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide has a molecular weight of 826.96 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-3-yl)-N-[4-[3-[2-(2H-indazol-3-yl)-3-methyl-5-[[(E)-1-[3-(4-methylpiperazin-1-yl)propylideneamino]prop-1-en-2-yl]carbamoyl]-1,3-oxazolidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 123592404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).