N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide

C25H32N4OS — CID 42778337

IUPACN-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)Nc3ccc(C)c(C)c3)CC(C)C)n2)cc1
InChIInChI=1S/C25H32N4OS/c1-17(2)16-29(13-12-24(30)26-22-11-8-19(4)20(5)14-22)25-27-23(28-31-25)15-21-9-6-18(3)7-10-21/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,26,30)
InChIKeyZVJKGYGZZGPJCR-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.55
Rot. Bonds9

About N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide

N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide (PubChem CID 42778337) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
PubChem CID42778337
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC NameN-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)Nc3ccc(C)c(C)c3)CC(C)C)n2)cc1
InChIInChI=1S/C25H32N4OS/c1-17(2)16-29(13-12-24(30)26-22-11-8-19(4)20(5)14-22)25-27-23(28-31-25)15-21-9-6-18(3)7-10-21/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,26,30)
InChIKeyZVJKGYGZZGPJCR-UHFFFAOYSA-N
XLogP5.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetamide
CID 5125701
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
N-(4-fluorophenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3523698
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
CID 5034554
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 46124468
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 4670123
N-(3,4-dimethylphenyl)-2-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 3381077
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
CID 3936526
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methoxypropyl)propanamide
CID 3998477
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
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 N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide (CID 42778337) is N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide is Cc1ccc(Cc2nsc(N(CCC(=O)Nc3ccc(C)c(C)c3)CC(C)C)n2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
The InChIKey is ZVJKGYGZZGPJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-17(2)16-29(13-12-24(30)26-22-11-8-19(4)20(5)14-22)25-27-23(28-31-25)15-21-9-6-18(3)7-10-21/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,26,30).
What are the key properties of N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide has a molecular weight of 436.63 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide is sourced from PubChem (CID 42778337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).