(2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C27H27ClN4O5 — CID 142756664

About (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 142756664) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 142756664
• Molecular Formula: C27H27ClN4O5
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@]1(COc2ccc(N3CCC(Cc4cc5cc(Cl)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C27H27ClN4O5/c1-27(16-31-15-25(32(33)34)29-26(31)37-27)17-35-22-5-3-21(4-6-22)30-10-8-18(9-11-30)12-23-14-19-13-20(28)2-7-24(19)36-23/h2-7,13-15,18H,8-12,16-17H2,1H3/t27-/m1/s1
• InChIKey: LKQMGHAGFABUMG-HHHXNRCGSA-N
• XLogP: 5.88
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 142756664) is (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCC(Cc4cc5cc(Cl)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

What is the InChIKey of (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

The InChIKey is LKQMGHAGFABUMG-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-27(16-31-15-25(32(33)34)29-26(31)37-27)17-35-22-5-3-21(4-6-22)30-10-8-18(9-11-30)12-23-14-19-13-20(28)2-7-24(19)36-23/h2-7,13-15,18H,8-12,16-17H2,1H3/t27-/m1/s1.

What are the key properties of (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

(2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 522.99 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 142756664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).