1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C51H76Cl2N8O6S — CID 158380186

About 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 158380186) has the molecular formula C51H76Cl2N8O6S and a molecular weight of 1000.19 g/mol. Its IUPAC name is 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 158380186
• Molecular Formula: C51H76Cl2N8O6S
• Molecular Weight: 1000.19 g/mol
• Exact Mass: 998.50
• IUPAC Name: 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(N)C3)c2ccc(C)c(Cl)c2)CC1.CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NS(C)(=O)=O)C3)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C26H39ClN4O4S.C25H37ClN4O2/c1-18-5-6-24(17-25(18)27)31(26(33)20-9-13-29(14-10-20)19(2)32)12-4-11-30-22-7-8-23(30)16-21(15-22)28-36(3,34)35;1-17-4-5-23(16-24(17)26)30(25(32)19-8-12-28(13-9-19)18(2)31)11-3-10-29-21-6-7-22(29)15-20(27)14-21/h5-6,17,20-23,28H,4,7-16H2,1-3H3;4-5,16,19-22H,3,6-15,27H2,1-2H3
• InChIKey: GVRRGGCTHRTZTB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 159.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.19
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 158380186) is 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(N)C3)c2ccc(C)c(Cl)c2)CC1.CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NS(C)(=O)=O)C3)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The InChIKey is GVRRGGCTHRTZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O4S.C25H37ClN4O2/c1-18-5-6-24(17-25(18)27)31(26(33)20-9-13-29(14-10-20)19(2)32)12-4-11-30-22-7-8-23(30)16-21(15-22)28-36(3,34)35;1-17-4-5-23(16-24(17)26)30(25(32)19-8-12-28(13-9-19)18(2)31)11-3-10-29-21-6-7-22(29)15-20(27)14-21/h5-6,17,20-23,28H,4,7-16H2,1-3H3;4-5,16,19-22H,3,6-15,27H2,1-2H3.

What are the key properties of 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 1000.19 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 158380186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).