4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid

C25H35N5O4S — CID 68773466

About 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid

4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 68773466) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 68773466
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: CNC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C(=O)O)nc2C)CC1
• InChI: InChI=1S/C25H35N5O4S/c1-16-13-21(24(32)33)28-18(3)22(16)23(31)27-9-5-17(2)29-10-6-20(7-11-29)30(25(34)26-4)14-19-8-12-35-15-19/h8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,34)(H,27,31)(H,32,33)
• InChIKey: CWZPZBDKMHICED-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid (CID 68773466) is 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid is CNC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C(=O)O)nc2C)CC1.

What is the InChIKey of 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is CWZPZBDKMHICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-16-13-21(24(32)33)28-18(3)22(16)23(31)27-9-5-17(2)29-10-6-20(7-11-29)30(25(34)26-4)14-19-8-12-35-15-19/h8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,34)(H,27,31)(H,32,33).

What are the key properties of 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid?

4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 501.65 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68773466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).