dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium

C21H34N5OS+ — CID 7410535

IUPACdimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NCC[NH+](C)C)CC(C)C)n2)cc1
InChIInChI=1S/C21H33N5OS/c1-16(2)15-26(12-10-20(27)22-11-13-25(4)5)21-23-19(24-28-21)14-18-8-6-17(3)7-9-18/h6-9,16H,10-15H2,1-5H3,(H,22,27)/p+1
InChIKeyVUDJQEGLJQNFNA-UHFFFAOYSA-O
MW404.60 g/mol
LogP1.55
Rot. Bonds11

About dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium

dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium (PubChem CID 7410535) has the molecular formula C21H34N5OS+ and a molecular weight of 404.60 g/mol. Its IUPAC name is dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
PubChem CID7410535
Molecular FormulaC21H34N5OS+
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Namedimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NCC[NH+](C)C)CC(C)C)n2)cc1
InChIInChI=1S/C21H33N5OS/c1-16(2)15-26(12-10-20(27)22-11-13-25(4)5)21-23-19(24-28-21)14-18-8-6-17(3)7-9-18/h6-9,16H,10-15H2,1-5H3,(H,22,27)/p+1
InChIKeyVUDJQEGLJQNFNA-UHFFFAOYSA-O
XLogP1.55
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium 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-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 42778337
2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
CID 7362368
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 46124468
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methoxypropyl)propanamide
CID 3998477
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778333
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778335
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 42778367

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium (CID 7410535) is dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium is Cc1ccc(Cc2nsc(N(CCC(=O)NCC[NH+](C)C)CC(C)C)n2)cc1.
What is the InChIKey of dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium?
The InChIKey is VUDJQEGLJQNFNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N5OS/c1-16(2)15-26(12-10-20(27)22-11-13-25(4)5)21-23-19(24-28-21)14-18-8-6-17(3)7-9-18/h6-9,16H,10-15H2,1-5H3,(H,22,27)/p+1.
What are the key properties of dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium?
dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium has a molecular weight of 404.60 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium is sourced from PubChem (CID 7410535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).