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

C21H26FN7OS2 — CID 649617

IUPAC2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)s1
InChIInChI=1S/C21H26FN7OS2/c1-2-19-26-27-20(32-19)24-18(30)13-31-21-28-25-17(29(21)16-6-4-3-5-7-16)12-23-15-10-8-14(22)9-11-15/h8-11,16,23H,2-7,12-13H2,1H3,(H,24,27,30)
InChIKeyZDCDVWGWSCQVIN-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.68
Rot. Bonds9

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

2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 649617) has the molecular formula C21H26FN7OS2 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID649617
Molecular FormulaC21H26FN7OS2
Molecular Weight475.62 g/mol
Exact Mass475.16
IUPAC Name2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)s1
InChIInChI=1S/C21H26FN7OS2/c1-2-19-26-27-20(32-19)24-18(30)13-31-21-28-25-17(29(21)16-6-4-3-5-7-16)12-23-15-10-8-14(22)9-11-15/h8-11,16,23H,2-7,12-13H2,1H3,(H,24,27,30)
InChIKeyZDCDVWGWSCQVIN-UHFFFAOYSA-N
XLogP4.68
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 649617) is 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)s1.
What is the InChIKey of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZDCDVWGWSCQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7OS2/c1-2-19-26-27-20(32-19)24-18(30)13-31-21-28-25-17(29(21)16-6-4-3-5-7-16)12-23-15-10-8-14(22)9-11-15/h8-11,16,23H,2-7,12-13H2,1H3,(H,24,27,30).
What are the key properties of 2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-cyclohexyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 475.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 649617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).