3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide

C24H27N5O2 — CID 9468357

IUPAC3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1C
InChIInChI=1S/C24H27N5O2/c1-16-7-8-19(14-17(16)2)24(31)25-15-22(30)26-20-11-9-18(10-12-20)23-28-27-21-6-4-3-5-13-29(21)23/h7-12,14H,3-6,13,15H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyDETZVFHJXBZDFK-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.66
Rot. Bonds5

About 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide

3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide (PubChem CID 9468357) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
PubChem CID9468357
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1C
InChIInChI=1S/C24H27N5O2/c1-16-7-8-19(14-17(16)2)24(31)25-15-22(30)26-20-11-9-18(10-12-20)23-28-27-21-6-4-3-5-13-29(21)23/h7-12,14H,3-6,13,15H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyDETZVFHJXBZDFK-UHFFFAOYSA-N
XLogP3.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
5-methyl-N-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]ethyl]thiophene-2-carboxamide
CID 75462875
5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide
CID 24574689
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
2,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]quinoxaline-6-carboxamide
CID 9170999
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride
CID 119883329
3-(dimethylamino)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7551773
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide (CID 9468357) is 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide is Cc1ccc(C(=O)NCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The InChIKey is DETZVFHJXBZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-7-8-19(14-17(16)2)24(31)25-15-22(30)26-20-11-9-18(10-12-20)23-28-27-21-6-4-3-5-13-29(21)23/h7-12,14H,3-6,13,15H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide is sourced from PubChem (CID 9468357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).