2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide

C24H30N4OS — CID 3544274

IUPAC2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
SMILESCc1ccc(Cc2nsc(N(CC(=O)NCCC(C)C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H30N4OS/c1-18(2)13-14-25-23(29)17-28(16-21-7-5-4-6-8-21)24-26-22(27-30-24)15-20-11-9-19(3)10-12-20/h4-12,18H,13-17H2,1-3H3,(H,25,29)
InChIKeyKSHXROVNDOTDHM-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.61
Rot. Bonds10

About 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide

2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide (PubChem CID 3544274) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
PubChem CID3544274
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
SMILESCc1ccc(Cc2nsc(N(CC(=O)NCCC(C)C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H30N4OS/c1-18(2)13-14-25-23(29)17-28(16-21-7-5-4-6-8-21)24-26-22(27-30-24)15-20-11-9-19(3)10-12-20/h4-12,18H,13-17H2,1-3H3,(H,25,29)
InChIKeyKSHXROVNDOTDHM-UHFFFAOYSA-N
XLogP4.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
CID 4546088
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 4545934
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 3276873
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3439752
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 4670123
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
CID 4002652
N-benzyl-2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetamide
CID 3380941
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 3276875
2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methylpropyl)acetamide
CID 5240761
dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
CID 7410535
2-(N-benzylanilino)-N-(3-methylbutyl)acetamide
CID 109005918
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
CID 5035202

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide (CID 3544274) is 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide is Cc1ccc(Cc2nsc(N(CC(=O)NCCC(C)C)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide?
The InChIKey is KSHXROVNDOTDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-18(2)13-14-25-23(29)17-28(16-21-7-5-4-6-8-21)24-26-22(27-30-24)15-20-11-9-19(3)10-12-20/h4-12,18H,13-17H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide?
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide has a molecular weight of 422.60 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3544274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).