N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C22H26N8O — CID 142112735

IUPACN-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILES[H]/N=C(\c1cccc(NC(=O)CN2CCN(C)CC2)c1)c1cc(-c2ncn[nH]2)ccc1N
InChIInChI=1S/C22H26N8O/c1-29-7-9-30(10-8-29)13-20(31)27-17-4-2-3-15(11-17)21(24)18-12-16(5-6-19(18)23)22-25-14-26-28-22/h2-6,11-12,14,24H,7-10,13,23H2,1H3,(H,27,31)(H,25,26,28)/b24-21+
InChIKeyGOEUDUVKUZQYLW-DARPEHSRSA-N
MW418.51 g/mol
LogP1.66
Rot. Bonds6

About N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 142112735) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID142112735
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC NameN-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILES[H]/N=C(\c1cccc(NC(=O)CN2CCN(C)CC2)c1)c1cc(-c2ncn[nH]2)ccc1N
InChIInChI=1S/C22H26N8O/c1-29-7-9-30(10-8-29)13-20(31)27-17-4-2-3-15(11-17)21(24)18-12-16(5-6-19(18)23)22-25-14-26-28-22/h2-6,11-12,14,24H,7-10,13,23H2,1H3,(H,27,31)(H,25,26,28)/b24-21+
InChIKeyGOEUDUVKUZQYLW-DARPEHSRSA-N
XLogP1.66
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide 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

N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide
CID 142958108
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
2-(4-methylpiperazin-1-yl)-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]acetamide
CID 90910898
3-[[5-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]methyl]benzamide
CID 71706871
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
N-(3-aminophenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 16781245
N-(3-acetylphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 60546387
(2S)-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
CID 129381815
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
2-(2-ethyloxan-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 122138735
N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 62992900

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 142112735) is N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is [H]/N=C(\c1cccc(NC(=O)CN2CCN(C)CC2)c1)c1cc(-c2ncn[nH]2)ccc1N.
What is the InChIKey of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is GOEUDUVKUZQYLW-DARPEHSRSA-N. The full InChI is InChI=1S/C22H26N8O/c1-29-7-9-30(10-8-29)13-20(31)27-17-4-2-3-15(11-17)21(24)18-12-16(5-6-19(18)23)22-25-14-26-28-22/h2-6,11-12,14,24H,7-10,13,23H2,1H3,(H,27,31)(H,25,26,28)/b24-21+.
What are the key properties of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 418.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 142112735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).