2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

C21H30FN5OS — CID 16515611

IUPAC2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H30FN5OS/c1-3-17(4-2)23-20(28)15-29-21-25-24-19(14-26-12-6-5-7-13-26)27(21)18-10-8-16(22)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H,23,28)
InChIKeyFNXQJICDDOXFHV-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.79
Rot. Bonds9

About 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 16515611) has the molecular formula C21H30FN5OS and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
PubChem CID16515611
Molecular FormulaC21H30FN5OS
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H30FN5OS/c1-3-17(4-2)23-20(28)15-29-21-25-24-19(14-26-12-6-5-7-13-26)27(21)18-10-8-16(22)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H,23,28)
InChIKeyFNXQJICDDOXFHV-UHFFFAOYSA-N
XLogP3.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16515610
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16515644
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515566
3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 17495817
N-ethyl-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 41258744
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
1-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41258556
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7256970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (CID 16515611) is 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The InChIKey is FNXQJICDDOXFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5OS/c1-3-17(4-2)23-20(28)15-29-21-25-24-19(14-26-12-6-5-7-13-26)27(21)18-10-8-16(22)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H,23,28).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 419.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 16515611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).