N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C21H24N6O2S — CID 56586412

IUPACN-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCCNc2ccccc2)c1
InChIInChI=1S/C21H24N6O2S/c1-27-15-24-26-21(27)30-14-19(28)25-18-10-5-7-16(13-18)20(29)23-12-6-11-22-17-8-3-2-4-9-17/h2-5,7-10,13,15,22H,6,11-12,14H2,1H3,(H,23,29)(H,25,28)
InChIKeyMYDBUJCIWLWVAB-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.78
Rot. Bonds10

About N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 56586412) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID56586412
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCCNc2ccccc2)c1
InChIInChI=1S/C21H24N6O2S/c1-27-15-24-26-21(27)30-14-19(28)25-18-10-5-7-16(13-18)20(29)23-12-6-11-22-17-8-3-2-4-9-17/h2-5,7-10,13,15,22H,6,11-12,14H2,1H3,(H,23,29)(H,25,28)
InChIKeyMYDBUJCIWLWVAB-UHFFFAOYSA-N
XLogP2.78
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]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

N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33158803
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382710
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 38740355
N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41172321

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 56586412) is N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCCNc2ccccc2)c1.
What is the InChIKey of N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is MYDBUJCIWLWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-27-15-24-26-21(27)30-14-19(28)25-18-10-5-7-16(13-18)20(29)23-12-6-11-22-17-8-3-2-4-9-17/h2-5,7-10,13,15,22H,6,11-12,14H2,1H3,(H,23,29)(H,25,28).
What are the key properties of N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 424.53 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 56586412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).