5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide

C36H44ClN5O4 — CID 59662196

About 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide

5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide (PubChem CID 59662196) has the molecular formula C36H44ClN5O4 and a molecular weight of 646.23 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide
• PubChem CID: 59662196
• Molecular Formula: C36H44ClN5O4
• Molecular Weight: 646.23 g/mol
• Exact Mass: 645.31
• IUPAC Name: 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide
• SMILES: O=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)NCCc1ccccc1
• InChI: InChI=1S/C36H44ClN5O4/c37-29-13-14-30(28-16-21-41(22-17-28)23-24-42-32-11-5-6-12-33(32)46-26-34(42)43)31(25-29)35(44)38-18-7-2-8-19-39-36(45)40-20-15-27-9-3-1-4-10-27/h1,3-6,9-14,25,28H,2,7-8,15-24,26H2,(H,38,44)(H2,39,40,45)
• InChIKey: KSXROKUZJQJJFR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.23
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide?

The IUPAC name of 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide (CID 59662196) is 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide.

What is the SMILES notation for 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide?

The canonical SMILES for 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide is O=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)NCCc1ccccc1.

What is the InChIKey of 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide?

The InChIKey is KSXROKUZJQJJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O4/c37-29-13-14-30(28-16-21-41(22-17-28)23-24-42-32-11-5-6-12-33(32)46-26-34(42)43)31(25-29)35(44)38-18-7-2-8-19-39-36(45)40-20-15-27-9-3-1-4-10-27/h1,3-6,9-14,25,28H,2,7-8,15-24,26H2,(H,38,44)(H2,39,40,45).

What are the key properties of 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide?

5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide has a molecular weight of 646.23 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide is sourced from PubChem (CID 59662196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).