N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide

C23H16FN5O2S2 — CID 1199277

IUPACN-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1
InChIInChI=1S/C23H16FN5O2S2/c24-16-9-4-5-10-17(16)26-22(30)18-13-31-20(25-18)14-33-23-28-27-21(19-11-6-12-32-19)29(23)15-7-2-1-3-8-15/h1-13H,14H2,(H,26,30)
InChIKeyYXCJEDBDGBNPIX-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.67
Rot. Bonds7

About N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide

N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide (PubChem CID 1199277) has the molecular formula C23H16FN5O2S2 and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide
PubChem CID1199277
Molecular FormulaC23H16FN5O2S2
Molecular Weight477.55 g/mol
Exact Mass477.07
IUPAC NameN-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1
InChIInChI=1S/C23H16FN5O2S2/c24-16-9-4-5-10-17(16)26-22(30)18-13-31-20(25-18)14-33-23-28-27-21(19-11-6-12-32-19)29(23)15-7-2-1-3-8-15/h1-13H,14H2,(H,26,30)
InChIKeyYXCJEDBDGBNPIX-UHFFFAOYSA-N
XLogP5.67
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
CID 1198537
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199250
N-(2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 42664044
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 3932789
(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199261
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4271545
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 1199320
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide (CID 1199277) is N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccccc1F)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1.
What is the InChIKey of N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YXCJEDBDGBNPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2S2/c24-16-9-4-5-10-17(16)26-22(30)18-13-31-20(25-18)14-33-23-28-27-21(19-11-6-12-32-19)29(23)15-7-2-1-3-8-15/h1-13H,14H2,(H,26,30).
What are the key properties of N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide?
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 1199277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).