2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

C22H19F2N5OS2 — CID 46805214

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C22H19F2N5OS2/c1-2-29-19(10-14-6-4-3-5-7-14)27-28-22(29)32-13-20(30)26-21-25-18(12-31-21)15-8-9-16(23)17(24)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,25,26,30)
InChIKeySFPFSVDXFQOURH-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.02
Rot. Bonds8

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 46805214) has the molecular formula C22H19F2N5OS2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID46805214
Molecular FormulaC22H19F2N5OS2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C22H19F2N5OS2/c1-2-29-19(10-14-6-4-3-5-7-14)27-28-22(29)32-13-20(30)26-21-25-18(12-31-21)15-8-9-16(23)17(24)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,25,26,30)
InChIKeySFPFSVDXFQOURH-UHFFFAOYSA-N
XLogP5.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126366875
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716431
N-[[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126348862
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21013453
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 33278789
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1082112
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21164675
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55357811
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165178
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 126369011
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126361322

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 46805214) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is SFPFSVDXFQOURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5OS2/c1-2-29-19(10-14-6-4-3-5-7-14)27-28-22(29)32-13-20(30)26-21-25-18(12-31-21)15-8-9-16(23)17(24)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,25,26,30).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46805214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).