4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

C24H24N6O2S — CID 59627261

IUPAC4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCC(=O)N(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)Cc1cn(C)nn1
InChIInChI=1S/C24H24N6O2S/c1-16(31)30(15-20-14-29(2)28-27-20)13-17-5-7-18(8-6-17)24(32)26-22-12-19(9-10-21(22)25)23-4-3-11-33-23/h3-12,14H,13,15,25H2,1-2H3,(H,26,32)
InChIKeyMZBJROKNEHJCRA-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.93
Rot. Bonds7

About 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (PubChem CID 59627261) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
PubChem CID59627261
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCC(=O)N(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)Cc1cn(C)nn1
InChIInChI=1S/C24H24N6O2S/c1-16(31)30(15-20-14-29(2)28-27-20)13-17-5-7-18(8-6-17)24(32)26-22-12-19(9-10-21(22)25)23-4-3-11-33-23/h3-12,14H,13,15,25H2,1-2H3,(H,26,32)
InChIKeyMZBJROKNEHJCRA-UHFFFAOYSA-N
XLogP3.93
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (CID 59627261) is 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is CC(=O)N(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)Cc1cn(C)nn1.
What is the InChIKey of 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is MZBJROKNEHJCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-16(31)30(15-20-14-29(2)28-27-20)13-17-5-7-18(8-6-17)24(32)26-22-12-19(9-10-21(22)25)23-4-3-11-33-23/h3-12,14H,13,15,25H2,1-2H3,(H,26,32).
What are the key properties of 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[acetyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 59627261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).