2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C25H33N7O2S — CID 140535063

About 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 140535063) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 140535063
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• SMILES: Cc1ccnc(CC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)Nc3ncc[nH]3)CC2)c1C(N)=O
• InChI: InChI=1S/C25H33N7O2S/c1-17-5-9-27-21(22(17)23(26)33)4-3-18(2)31-12-6-20(7-13-31)32(15-19-8-14-35-16-19)25(34)30-24-28-10-11-29-24/h5,8-11,14,16,18,20H,3-4,6-7,12-13,15H2,1-2H3,(H2,26,33)(H2,28,29,30,34)/t18-/m1/s1
• InChIKey: RNJBEPXDQXBVSF-GOSISDBHSA-N
• XLogP: 3.79
• TPSA: 120.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 140535063) is 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is Cc1ccnc(CC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)Nc3ncc[nH]3)CC2)c1C(N)=O.

What is the InChIKey of 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The InChIKey is RNJBEPXDQXBVSF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-17-5-9-27-21(22(17)23(26)33)4-3-18(2)31-12-6-20(7-13-31)32(15-19-8-14-35-16-19)25(34)30-24-28-10-11-29-24/h5,8-11,14,16,18,20H,3-4,6-7,12-13,15H2,1-2H3,(H2,26,33)(H2,28,29,30,34)/t18-/m1/s1.

What are the key properties of 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 140535063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).