2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide

C23H28N4OS — CID 4546088

IUPAC2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C23H28N4OS/c1-2-3-10-15-24-22(28)18-27(17-20-13-8-5-9-14-20)23-25-21(26-29-23)16-19-11-6-4-7-12-19/h4-9,11-14H,2-3,10,15-18H2,1H3,(H,24,28)
InChIKeyUMUQXSRHSLQZFF-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.44
Rot. Bonds11

About 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide

2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide (PubChem CID 4546088) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
PubChem CID4546088
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C23H28N4OS/c1-2-3-10-15-24-22(28)18-27(17-20-13-8-5-9-14-20)23-25-21(26-29-23)16-19-11-6-4-7-12-19/h4-9,11-14H,2-3,10,15-18H2,1H3,(H,24,28)
InChIKeyUMUQXSRHSLQZFF-UHFFFAOYSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 4545934
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-hexylpropanamide
CID 4578691
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3439752
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 3892734
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 4670123
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 3276873
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
CID 4002652
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
CID 3511980
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
CID 3622092
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-cyclopropylpropanamide
CID 5022129
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide?
The IUPAC name of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide (CID 4546088) is 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide.
What is the SMILES notation for 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide?
The canonical SMILES for 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1.
What is the InChIKey of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide?
The InChIKey is UMUQXSRHSLQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-2-3-10-15-24-22(28)18-27(17-20-13-8-5-9-14-20)23-25-21(26-29-23)16-19-11-6-4-7-12-19/h4-9,11-14H,2-3,10,15-18H2,1H3,(H,24,28).
What are the key properties of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide?
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide has a molecular weight of 408.57 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 4546088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).