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

C27H25ClN4O4 — CID 54858328

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

N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 54858328) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 54858328
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: CC1CCN(c2ccc(C(=O)Nc3ccc(Cc4nc5cc(Cl)ccc5o4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C27H25ClN4O4/c1-17-10-12-31(13-11-17)23-8-4-19(15-24(23)32(34)35)27(33)29-21-6-2-18(3-7-21)14-26-30-22-16-20(28)5-9-25(22)36-26/h2-9,15-17H,10-14H2,1H3,(H,29,33)
• InChIKey: BJWALZQUVICGEN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	6.47
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-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 54858328) is N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

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

The canonical SMILES for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccc(Cc4nc5cc(Cl)ccc5o4)cc3)cc2[N+](=O)[O-])CC1.

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

The InChIKey is BJWALZQUVICGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-17-10-12-31(13-11-17)23-8-4-19(15-24(23)32(34)35)27(33)29-21-6-2-18(3-7-21)14-26-30-22-16-20(28)5-9-25(22)36-26/h2-9,15-17H,10-14H2,1H3,(H,29,33).

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

N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 504.97 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 54858328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).