2-(6,7-dimethyl-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 9344204

IUPAC2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCc1ccc2c(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)coc2c1C
InChIInChI=1S/C25H26N4O2/c1-16-10-11-21-19(15-31-24(21)17(16)2)14-23(30)26-20-8-6-7-18(13-20)25-28-27-22-9-4-3-5-12-29(22)25/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3,(H,26,30)
InChIKeyIUZHVOJKFRZZEI-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.22
Rot. Bonds4

About 2-(6,7-dimethyl-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-(6,7-dimethyl-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 9344204) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(6,7-dimethyl-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-(6,7-dimethyl-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 CID9344204
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCc1ccc2c(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)coc2c1C
InChIInChI=1S/C25H26N4O2/c1-16-10-11-21-19(15-31-24(21)17(16)2)14-23(30)26-20-8-6-7-18(13-20)25-28-27-22-9-4-3-5-12-29(22)25/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3,(H,26,30)
InChIKeyIUZHVOJKFRZZEI-UHFFFAOYSA-N
XLogP5.22
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-(3,4-dimethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 26555064
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
2-[(1S)-cyclopent-2-en-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 41117337
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
3-(3-chloro-4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46691941
2-(2,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 18290334
4-(2,5-dimethylphenyl)-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 9365581
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-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-(6,7-dimethyl-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 9344204) is 2-(6,7-dimethyl-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-(6,7-dimethyl-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-(6,7-dimethyl-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 Cc1ccc2c(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)coc2c1C.
What is the InChIKey of 2-(6,7-dimethyl-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 IUZHVOJKFRZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16-10-11-21-19(15-31-24(21)17(16)2)14-23(30)26-20-8-6-7-18(13-20)25-28-27-22-9-4-3-5-12-29(22)25/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3,(H,26,30).
What are the key properties of 2-(6,7-dimethyl-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-(6,7-dimethyl-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 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-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 9344204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).