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

C26H25FN4OS — CID 4643903

IUPAC3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCc1ccc(F)cc1
InChIInChI=1S/C26H25FN4OS/c27-23-13-11-21(12-14-23)18-28-25(32)15-16-31(19-22-9-5-2-6-10-22)26-29-24(30-33-26)17-20-7-3-1-4-8-20/h1-14H,15-19H2,(H,28,32)
InChIKeyGZVOBXMABFTWEM-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.98
Rot. Bonds10

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

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 4643903) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID4643903
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC Name3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCc1ccc(F)cc1
InChIInChI=1S/C26H25FN4OS/c27-23-13-11-21(12-14-23)18-28-25(32)15-16-31(19-22-9-5-2-6-10-22)26-29-24(30-33-26)17-20-7-3-1-4-8-20/h1-14H,15-19H2,(H,28,32)
InChIKeyGZVOBXMABFTWEM-UHFFFAOYSA-N
XLogP4.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3290371
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3405022
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 3406711
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3419811
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 3499570
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3540257
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3693421
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3891895

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide (CID 4643903) is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCc1ccc(F)cc1.
What is the InChIKey of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is GZVOBXMABFTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4OS/c27-23-13-11-21(12-14-23)18-28-25(32)15-16-31(19-22-9-5-2-6-10-22)26-29-24(30-33-26)17-20-7-3-1-4-8-20/h1-14H,15-19H2,(H,28,32).
What are the key properties of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide?
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 460.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 4643903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).