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

C25H22ClFN4OS — CID 3499570

IUPAC2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)NCc1ccc(F)cc1
InChIInChI=1S/C25H22ClFN4OS/c26-21-10-6-18(7-11-21)14-23-29-25(33-30-23)31(16-20-4-2-1-3-5-20)17-24(32)28-15-19-8-12-22(27)13-9-19/h1-13H,14-17H2,(H,28,32)
InChIKeyJYEUZOVXZAUPRC-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.24
Rot. Bonds9

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

2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3499570) has the molecular formula C25H22ClFN4OS and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3499570
Molecular FormulaC25H22ClFN4OS
Molecular Weight481.00 g/mol
Exact Mass480.12
IUPAC Name2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)NCc1ccc(F)cc1
InChIInChI=1S/C25H22ClFN4OS/c26-21-10-6-18(7-11-21)14-23-29-25(33-30-23)31(16-20-4-2-1-3-5-20)17-24(32)28-15-19-8-12-22(27)13-9-19/h1-13H,14-17H2,(H,28,32)
InChIKeyJYEUZOVXZAUPRC-UHFFFAOYSA-N
XLogP5.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenethyl)-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 71807168
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3405022
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-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3693421
3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 3907329
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 3947463
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 3991597
2-[Benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4222580
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
CID 4261699
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-pentylacetamide
CID 4326975
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 4643903

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide (CID 3499570) is 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JYEUZOVXZAUPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4OS/c26-21-10-6-18(7-11-21)14-23-29-25(33-30-23)31(16-20-4-2-1-3-5-20)17-24(32)28-15-19-8-12-22(27)13-9-19/h1-13H,14-17H2,(H,28,32).
What are the key properties of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 481.00 g/mol, XLogP of 5.24, 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-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3499570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).