(3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

C25H28N4O2S — CID 92605020

About (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92605020) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92605020
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CN(C)C(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cccnc2N)C1
• InChI: InChI=1S/C25H28N4O2S/c1-28(2)24(31)25(16-18-8-10-19(11-9-18)21-7-4-15-32-21)12-5-14-29(17-25)23(30)20-6-3-13-27-22(20)26/h3-4,6-11,13,15H,5,12,14,16-17H2,1-2H3,(H2,26,27)/t25-/m0/s1
• InChIKey: DVFLVEQGEFBPDK-VWLOTQADSA-N
• XLogP: 3.95
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 92605020) is (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is CN(C)C(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cccnc2N)C1.

What is the InChIKey of (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is DVFLVEQGEFBPDK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-28(2)24(31)25(16-18-8-10-19(11-9-18)21-7-4-15-32-21)12-5-14-29(17-25)23(30)20-6-3-13-27-22(20)26/h3-4,6-11,13,15H,5,12,14,16-17H2,1-2H3,(H2,26,27)/t25-/m0/s1.

What are the key properties of (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2-aminopyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92605020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).