N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide

C23H22FN5OS2 — CID 42980942

IUPACN-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cs1
InChIInChI=1S/C23H22FN5OS2/c1-3-28(16(2)30)22-25-18(14-31-22)15-32-23-27-26-21(19-11-7-8-12-20(19)24)29(23)13-17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3
InChIKeyHFXXWIYJMREMJK-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.25
Rot. Bonds8

About N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide

N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 42980942) has the molecular formula C23H22FN5OS2 and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID42980942
Molecular FormulaC23H22FN5OS2
Molecular Weight467.60 g/mol
Exact Mass467.12
IUPAC NameN-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cs1
InChIInChI=1S/C23H22FN5OS2/c1-3-28(16(2)30)22-25-18(14-31-22)15-32-23-27-26-21(19-11-7-8-12-20(19)24)29(23)13-17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3
InChIKeyHFXXWIYJMREMJK-UHFFFAOYSA-N
XLogP5.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31209607
N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112844708
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112784383
ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7284026
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805033
5-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9292284
N-ethyl-N-[4-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31205969
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2680239
N-ethyl-N-[4-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31207857
4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 4850739

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide (CID 42980942) is N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide is CCN(C(C)=O)c1nc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cs1.
What is the InChIKey of N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is HFXXWIYJMREMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS2/c1-3-28(16(2)30)22-25-18(14-31-22)15-32-23-27-26-21(19-11-7-8-12-20(19)24)29(23)13-17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3.
What are the key properties of N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 467.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 42980942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).