2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C27H34N6O2S — CID 140534996

About 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 140534996) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 140534996
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: C[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccn2)CC1
• InChI: InChI=1S/C27H34N6O2S/c1-20(7-8-25-24(26(28)34)6-4-13-30-25)32-14-9-23(10-15-32)33(18-21-11-16-36-19-21)27(35)31-17-22-5-2-3-12-29-22/h2-6,11-13,16,19-20,23H,7-10,14-15,17-18H2,1H3,(H2,28,34)(H,31,35)/t20-/m1/s1
• InChIKey: KWAMLSGBHGFIFY-HXUWFJFHSA-N
• XLogP: 3.83
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 140534996) is 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is C[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccn2)CC1.

What is the InChIKey of 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is KWAMLSGBHGFIFY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-20(7-8-25-24(26(28)34)6-4-13-30-25)32-14-9-23(10-15-32)33(18-21-11-16-36-19-21)27(35)31-17-22-5-2-3-12-29-22/h2-6,11-13,16,19-20,23H,7-10,14-15,17-18H2,1H3,(H2,28,34)(H,31,35)/t20-/m1/s1.

What are the key properties of 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 506.68 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 140534996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).