N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C27H24Cl2N4O4 — CID 54858329

About N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 54858329) has the molecular formula C27H24Cl2N4O4 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 54858329
• Molecular Formula: C27H24Cl2N4O4
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.12
• IUPAC Name: N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: CC1CCN(c2ccc(C(=O)Nc3ccc(Cc4nc5cc(Cl)cc(Cl)c5o4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C27H24Cl2N4O4/c1-16-8-10-32(11-9-16)23-7-4-18(13-24(23)33(35)36)27(34)30-20-5-2-17(3-6-20)12-25-31-22-15-19(28)14-21(29)26(22)37-25/h2-7,13-16H,8-12H2,1H3,(H,30,34)
• InChIKey: HIEXRMVBCZSMLA-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 54858329) is N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

What is the SMILES notation for N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The canonical SMILES for N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccc(Cc4nc5cc(Cl)cc(Cl)c5o4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is HIEXRMVBCZSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4/c1-16-8-10-32(11-9-16)23-7-4-18(13-24(23)33(35)36)27(34)30-20-5-2-17(3-6-20)12-25-31-22-15-19(28)14-21(29)26(22)37-25/h2-7,13-16H,8-12H2,1H3,(H,30,34).

What are the key properties of N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 539.42 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 54858329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).