2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

C27H30N6O3 — CID 23938361

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 23938361) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 23938361
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)o1
• InChI: InChI=1S/C27H30N6O3/c1-19-13-14-24(36-19)26(27(35)29-21-9-3-2-4-10-21)32(17-20-8-7-15-28-16-20)25(34)18-33-23-12-6-5-11-22(23)30-31-33/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,35)
• InChIKey: NJAWVOHVFGYSRK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 23938361) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)o1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is NJAWVOHVFGYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-19-13-14-24(36-19)26(27(35)29-21-9-3-2-4-10-21)32(17-20-8-7-15-28-16-20)25(34)18-33-23-12-6-5-11-22(23)30-31-33/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,35).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 486.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 23938361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).