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

C28H29N5O5 — CID 3178136

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

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3178136) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 3178136
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C28H29N5O5/c1-18-11-13-24(38-18)27(28(35)29-19-7-3-2-4-8-19)33(20-12-14-23-25(15-20)37-17-36-23)26(34)16-32-22-10-6-5-9-21(22)30-31-32/h5-6,9-15,19,27H,2-4,7-8,16-17H2,1H3,(H,29,35)
• InChIKey: PPPKCMBBUFBQPK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 3178136) is 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)o1.

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

The InChIKey is PPPKCMBBUFBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-18-11-13-24(38-18)27(28(35)29-19-7-3-2-4-8-19)33(20-12-14-23-25(15-20)37-17-36-23)26(34)16-32-22-10-6-5-9-21(22)30-31-32/h5-6,9-15,19,27H,2-4,7-8,16-17H2,1H3,(H,29,35).

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

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 515.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3178136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).