2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C25H34Cl2N4O2S — CID 73201633

About 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 73201633) has the molecular formula C25H34Cl2N4O2S and a molecular weight of 525.55 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 73201633
• Molecular Formula: C25H34Cl2N4O2S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(Cl)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)C(C)C)CC1
• InChI: InChI=1S/C25H34Cl2N4O2S/c1-16(2)25(33)31(14-19-8-12-34-15-19)20-6-10-30(11-7-20)18(4)5-9-28-24(32)22-17(3)13-21(26)29-23(22)27/h8,12-13,15-16,18,20H,5-7,9-11,14H2,1-4H3,(H,28,32)
• InChIKey: ZAYHFCZAQKGUTQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 73201633) is 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(Cl)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)C(C)C)CC1.

What is the InChIKey of 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is ZAYHFCZAQKGUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N4O2S/c1-16(2)25(33)31(14-19-8-12-34-15-19)20-6-10-30(11-7-20)18(4)5-9-28-24(32)22-17(3)13-21(26)29-23(22)27/h8,12-13,15-16,18,20H,5-7,9-11,14H2,1-4H3,(H,28,32).

What are the key properties of 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 73201633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).