2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H25FN6O2S — CID 647946

IUPAC2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)no1
InChIInChI=1S/C21H25FN6O2S/c1-14-11-18(27-30-14)24-20(29)13-31-21-26-25-19(28(21)17-5-3-2-4-6-17)12-23-16-9-7-15(22)8-10-16/h7-11,17,23H,2-6,12-13H2,1H3,(H,24,27,29)
InChIKeyBOSDBPNDDOIAIK-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.56
Rot. Bonds8

About 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 647946) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID647946
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)no1
InChIInChI=1S/C21H25FN6O2S/c1-14-11-18(27-30-14)24-20(29)13-31-21-26-25-19(28(21)17-5-3-2-4-6-17)12-23-16-9-7-15(22)8-10-16/h7-11,17,23H,2-6,12-13H2,1H3,(H,24,27,29)
InChIKeyBOSDBPNDDOIAIK-UHFFFAOYSA-N
XLogP4.56
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 858892
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2543627
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2572862
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528581
N1-phenyl-2-{[4-methyl-5-(5-methylisoxazol-3-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2746257
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
N-(5-Methyl-isoxazol-3-yl)-2-(1-phenyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655013
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 1154978
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2127143
2-[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 2686703
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2086177

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 647946) is 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)no1.
What is the InChIKey of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is BOSDBPNDDOIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-14-11-18(27-30-14)24-20(29)13-31-21-26-25-19(28(21)17-5-3-2-4-6-17)12-23-16-9-7-15(22)8-10-16/h7-11,17,23H,2-6,12-13H2,1H3,(H,24,27,29).
What are the key properties of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 444.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).