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

C27H22FN5O2S2 — CID 43868401

IUPAC2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1
InChIInChI=1S/C27H22FN5O2S2/c1-18(35-22-14-12-20(28)13-15-22)25-31-32-27(33(25)21-10-6-3-7-11-21)37-17-24(34)30-26-29-23(16-36-26)19-8-4-2-5-9-19/h2-16,18H,17H2,1H3,(H,29,30,34)
InChIKeyUEOIOHYILIRWIE-UHFFFAOYSA-N
MW531.64 g/mol
LogP6.40
Rot. Bonds9

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

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 43868401) has the molecular formula C27H22FN5O2S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID43868401
Molecular FormulaC27H22FN5O2S2
Molecular Weight531.64 g/mol
Exact Mass531.12
IUPAC Name2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1
InChIInChI=1S/C27H22FN5O2S2/c1-18(35-22-14-12-20(28)13-15-22)25-31-32-27(33(25)21-10-6-3-7-11-21)37-17-24(34)30-26-29-23(16-36-26)19-8-4-2-5-9-19/h2-16,18H,17H2,1H3,(H,29,30,34)
InChIKeyUEOIOHYILIRWIE-UHFFFAOYSA-N
XLogP6.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 43869427
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23935182
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43868376
2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19636465
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43868144
2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 22300456
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19637152
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640574
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19637833
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868354
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 43868401) is 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is UEOIOHYILIRWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S2/c1-18(35-22-14-12-20(28)13-15-22)25-31-32-27(33(25)21-10-6-3-7-11-21)37-17-24(34)30-26-29-23(16-36-26)19-8-4-2-5-9-19/h2-16,18H,17H2,1H3,(H,29,30,34).
What are the key properties of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 531.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 43868401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).