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

C68H87Cl2N9O8 — CID 159927195

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

N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 159927195) has the molecular formula C68H87Cl2N9O8 and a molecular weight of 1229.40 g/mol. Its IUPAC name is N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• PubChem CID: 159927195
• Molecular Formula: C68H87Cl2N9O8
• Molecular Weight: 1229.40 g/mol
• Exact Mass: 1227.61
• IUPAC Name: N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• SMILES: CC(C)(C)CC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.O=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)NCc1ccccc1
• InChI: InChI=1S/C35H42ClN5O4.C33H45ClN4O4/c36-28-13-14-29(27-15-19-40(20-16-27)21-22-41-31-11-5-6-12-32(31)45-25-33(41)42)30(23-28)34(43)37-17-7-2-8-18-38-35(44)39-24-26-9-3-1-4-10-26;1-33(2,3)22-30(39)35-15-7-4-8-16-36-32(41)27-21-25(34)11-12-26(27)24-13-17-37(18-14-24)19-20-38-28-9-5-6-10-29(28)42-23-31(38)40/h1,3-6,9-14,23,27H,2,7-8,15-22,24-25H2,(H,37,43)(H2,38,39,44);5-6,9-12,21,24H,4,7-8,13-20,22-23H2,1-3H3,(H,35,39)(H,36,41)
• InChIKey: NZEDHPKBFFUUFI-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 193.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.40
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 159927195) is N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

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

The canonical SMILES for N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is CC(C)(C)CC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.O=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)NCc1ccccc1.

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

The InChIKey is NZEDHPKBFFUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O4.C33H45ClN4O4/c36-28-13-14-29(27-15-19-40(20-16-27)21-22-41-31-11-5-6-12-32(31)45-25-33(41)42)30(23-28)34(43)37-17-7-2-8-18-38-35(44)39-24-26-9-3-1-4-10-26;1-33(2,3)22-30(39)35-15-7-4-8-16-36-32(41)27-21-25(34)11-12-26(27)24-13-17-37(18-14-24)19-20-38-28-9-5-6-10-29(28)42-23-31(38)40/h1,3-6,9-14,23,27H,2,7-8,15-22,24-25H2,(H,37,43)(H2,38,39,44);5-6,9-12,21,24H,4,7-8,13-20,22-23H2,1-3H3,(H,35,39)(H,36,41).

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

N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 1229.40 g/mol, XLogP of 10.74, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 159927195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).