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

C26H22F4N4OS — CID 3405022

IUPAC2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F4N4OS/c27-22-11-9-18(10-12-22)14-23-32-25(36-33-23)34(16-19-5-2-1-3-6-19)17-24(35)31-15-20-7-4-8-21(13-20)26(28,29)30/h1-13H,14-17H2,(H,31,35)
InChIKeyLTGSITNTSFSITN-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.61
Rot. Bonds9

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

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3405022) has the molecular formula C26H22F4N4OS and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID3405022
Molecular FormulaC26H22F4N4OS
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F4N4OS/c27-22-11-9-18(10-12-22)14-23-32-25(36-33-23)34(16-19-5-2-1-3-6-19)17-24(35)31-15-20-7-4-8-21(13-20)26(28,29)30/h1-13H,14-17H2,(H,31,35)
InChIKeyLTGSITNTSFSITN-UHFFFAOYSA-N
XLogP5.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide 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-(2,6-difluorobenzyl)-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 71807165
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3419811
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3421549
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
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 3991597
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4029449
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
CID 4261699

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 3405022) is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is LTGSITNTSFSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4OS/c27-22-11-9-18(10-12-22)14-23-32-25(36-33-23)34(16-19-5-2-1-3-6-19)17-24(35)31-15-20-7-4-8-21(13-20)26(28,29)30/h1-13H,14-17H2,(H,31,35).
What are the key properties of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 514.55 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3405022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).