2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide

C24H18FN5O2S — CID 24513230

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
SMILESCc1nc2cc(NC(=O)CSc3nnc(-c4ccccc4F)n3-c3ccccc3)ccc2o1
InChIInChI=1S/C24H18FN5O2S/c1-15-26-20-13-16(11-12-21(20)32-15)27-22(31)14-33-24-29-28-23(18-9-5-6-10-19(18)25)30(24)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,31)
InChIKeyZVENFMGBQCHQLW-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.25
Rot. Bonds6

About 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide (PubChem CID 24513230) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
PubChem CID24513230
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
SMILESCc1nc2cc(NC(=O)CSc3nnc(-c4ccccc4F)n3-c3ccccc3)ccc2o1
InChIInChI=1S/C24H18FN5O2S/c1-15-26-20-13-16(11-12-21(20)32-15)27-22(31)14-33-24-29-28-23(18-9-5-6-10-19(18)25)30(24)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,31)
InChIKeyZVENFMGBQCHQLW-UHFFFAOYSA-N
XLogP5.25
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[({2-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)methyl]-1,3-benzoxazole
CID 17454842
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 834177
2-(1,3-benzoxazol-2-ylthio)-N-[3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
CID 1290769
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
CID 62705665
Ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate
CID 62705666
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-6-yl]propan-1-one
CID 62705667
(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
CID 62705838
N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 62705840
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
CID 62706013
N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 70684238
N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 70690541
N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide
CID 155538662

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide (CID 24513230) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide is Cc1nc2cc(NC(=O)CSc3nnc(-c4ccccc4F)n3-c3ccccc3)ccc2o1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is ZVENFMGBQCHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c1-15-26-20-13-16(11-12-21(20)32-15)27-22(31)14-33-24-29-28-23(18-9-5-6-10-19(18)25)30(24)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 459.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 24513230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).