N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide

C25H20ClIN4O4 — CID 3516589

About N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide

N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 3516589) has the molecular formula C25H20ClIN4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 3516589
• Molecular Formula: C25H20ClIN4O4
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.02
• IUPAC Name: N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20ClIN4O4/c26-19-7-5-16(27)13-18(19)25-29-20-14-17(6-9-23(20)35-25)28-24(32)15-4-8-21(22(12-15)31(33)34)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2,(H,28,32)
• InChIKey: DWYNKYPWXXYTLR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide (CID 3516589) is N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is DWYNKYPWXXYTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClIN4O4/c26-19-7-5-16(27)13-18(19)25-29-20-14-17(6-9-23(20)35-25)28-24(32)15-4-8-21(22(12-15)31(33)34)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2,(H,28,32).

What are the key properties of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 602.82 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 3516589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).