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

C31H42ClN5O4 — CID 24803810

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

5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide (PubChem CID 24803810) has the molecular formula C31H42ClN5O4 and a molecular weight of 584.16 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide
• PubChem CID: 24803810
• Molecular Formula: C31H42ClN5O4
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.29
• IUPAC Name: 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide
• SMILES: CC(C)NC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
• InChI: InChI=1S/C31H42ClN5O4/c1-22(2)35-31(40)34-15-7-3-6-14-33-30(39)26-20-24(32)10-11-25(26)23-12-16-36(17-13-23)18-19-37-27-8-4-5-9-28(27)41-21-29(37)38/h4-5,8-11,20,22-23H,3,6-7,12-19,21H2,1-2H3,(H,33,39)(H2,34,35,40)
• InChIKey: LLKQVYPNIVCQEX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	4.55
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-(propan-2-ylcarbamoylamino)pentyl]benzamide?

The IUPAC name of 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide (CID 24803810) is 5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)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-(propan-2-ylcarbamoylamino)pentyl]benzamide?

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

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

The InChIKey is LLKQVYPNIVCQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O4/c1-22(2)35-31(40)34-15-7-3-6-14-33-30(39)26-20-24(32)10-11-25(26)23-12-16-36(17-13-23)18-19-37-27-8-4-5-9-28(27)41-21-29(37)38/h4-5,8-11,20,22-23H,3,6-7,12-19,21H2,1-2H3,(H,33,39)(H2,34,35,40).

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

5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide has a molecular weight of 584.16 g/mol, XLogP of 4.55, 12 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-(propan-2-ylcarbamoylamino)pentyl]benzamide is sourced from PubChem (CID 24803810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).