2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C25H26N4O2 — CID 4791679

IUPAC2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCCc1ccc2c(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)coc2c1
InChIInChI=1S/C25H26N4O2/c1-2-17-10-11-21-19(16-31-22(21)13-17)15-24(30)26-20-8-6-7-18(14-20)25-28-27-23-9-4-3-5-12-29(23)25/h6-8,10-11,13-14,16H,2-5,9,12,15H2,1H3,(H,26,30)
InChIKeyZUIXDLYTRFSUKB-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.16
Rot. Bonds5

About 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 4791679) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID4791679
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCCc1ccc2c(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)coc2c1
InChIInChI=1S/C25H26N4O2/c1-2-17-10-11-21-19(16-31-22(21)13-17)15-24(30)26-20-8-6-7-18(14-20)25-28-27-23-9-4-3-5-12-29(23)25/h6-8,10-11,13-14,16H,2-5,9,12,15H2,1H3,(H,26,30)
InChIKeyZUIXDLYTRFSUKB-UHFFFAOYSA-N
XLogP5.16
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 4791679) is 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is CCc1ccc2c(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)coc2c1.
What is the InChIKey of 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is ZUIXDLYTRFSUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-17-10-11-21-19(16-31-22(21)13-17)15-24(30)26-20-8-6-7-18(14-20)25-28-27-23-9-4-3-5-12-29(23)25/h6-8,10-11,13-14,16H,2-5,9,12,15H2,1H3,(H,26,30).
What are the key properties of 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 4791679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).