4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide

C33H33ClN6O6 — CID 175279598

About 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide

4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide (PubChem CID 175279598) has the molecular formula C33H33ClN6O6 and a molecular weight of 645.12 g/mol. Its IUPAC name is 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide.

Molecular Properties

• Compound Name: 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide
• PubChem CID: 175279598
• Molecular Formula: C33H33ClN6O6
• Molecular Weight: 645.12 g/mol
• Exact Mass: 644.22
• IUPAC Name: 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide
• SMILES: [H]/N=C(\CCC)c1ccc(C(=O)Nc2cc(N3CCN(C(=O)c4c(-c5cccc(OC)c5)noc4C)CC3)c(Cl)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C33H33ClN6O6/c1-4-6-26(35)21-9-11-22(12-10-21)32(41)36-27-19-28(25(34)18-29(27)40(43)44)38-13-15-39(16-14-38)33(42)30-20(2)46-37-31(30)23-7-5-8-24(17-23)45-3/h5,7-12,17-19,35H,4,6,13-16H2,1-3H3,(H,36,41)/b35-26+
• InChIKey: PJBXSIRXOXZRMH-MDAYZVFASA-N
• XLogP: 6.60
• TPSA: 154.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.12
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide?

The IUPAC name of 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide (CID 175279598) is 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide.

What is the SMILES notation for 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide?

The canonical SMILES for 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide is [H]/N=C(\CCC)c1ccc(C(=O)Nc2cc(N3CCN(C(=O)c4c(-c5cccc(OC)c5)noc4C)CC3)c(Cl)cc2[N+](=O)[O-])cc1.

What is the InChIKey of 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide?

The InChIKey is PJBXSIRXOXZRMH-MDAYZVFASA-N. The full InChI is InChI=1S/C33H33ClN6O6/c1-4-6-26(35)21-9-11-22(12-10-21)32(41)36-27-19-28(25(34)18-29(27)40(43)44)38-13-15-39(16-14-38)33(42)30-20(2)46-37-31(30)23-7-5-8-24(17-23)45-3/h5,7-12,17-19,35H,4,6,13-16H2,1-3H3,(H,36,41)/b35-26+.

What are the key properties of 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide?

4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide has a molecular weight of 645.12 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butanimidoyl-N-[4-chloro-5-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]benzamide is sourced from PubChem (CID 175279598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).