N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H18FN5OS2 — CID 42979682

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3n[nH]c(-c4ccccc4F)n3)n2)cc1C
InChIInChI=1S/C21H18FN5OS2/c1-12-7-8-14(9-13(12)2)17-10-29-20(23-17)24-18(28)11-30-21-25-19(26-27-21)15-5-3-4-6-16(15)22/h3-10H,11H2,1-2H3,(H,23,24,28)(H,25,26,27)
InChIKeyHEDJNXQASSFNFI-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.08
Rot. Bonds6

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42979682) has the molecular formula C21H18FN5OS2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42979682
Molecular FormulaC21H18FN5OS2
Molecular Weight439.54 g/mol
Exact Mass439.09
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3n[nH]c(-c4ccccc4F)n3)n2)cc1C
InChIInChI=1S/C21H18FN5OS2/c1-12-7-8-14(9-13(12)2)17-10-29-20(23-17)24-18(28)11-30-21-25-19(26-27-21)15-5-3-4-6-16(15)22/h3-10H,11H2,1-2H3,(H,23,24,28)(H,25,26,27)
InChIKeyHEDJNXQASSFNFI-UHFFFAOYSA-N
XLogP5.08
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-pyridin-2-ylsulfanylacetamide
CID 19727876
N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237363
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CID 16583521
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7398826
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692800
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 18586091
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42979682) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3n[nH]c(-c4ccccc4F)n3)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HEDJNXQASSFNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS2/c1-12-7-8-14(9-13(12)2)17-10-29-20(23-17)24-18(28)11-30-21-25-19(26-27-21)15-5-3-4-6-16(15)22/h3-10H,11H2,1-2H3,(H,23,24,28)(H,25,26,27).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42979682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).