2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole

C25H29N5O3 — CID 69480359

About 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 69480359) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 69480359
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: CC1(CCN2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C25H29N5O3/c1-25(19-29-18-23(30(31)32)26-24(29)33-25)11-12-27-13-15-28(16-14-27)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-10,18H,11-17,19H2,1H3
• InChIKey: IUMAQGIEUSHMMB-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 76.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 69480359) is 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole is CC1(CCN2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.

What is the InChIKey of 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole?

The InChIKey is IUMAQGIEUSHMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-25(19-29-18-23(30(31)32)26-24(29)33-25)11-12-27-13-15-28(16-14-27)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-10,18H,11-17,19H2,1H3.

What are the key properties of 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole?

2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 447.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 69480359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).