2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C20H24F3N5OS — CID 42426325

IUPAC2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H24F3N5OS/c1-2-10-24-18(29)14-30-19-26-25-17(13-27-11-6-3-7-12-27)28(19)16-9-5-4-8-15(16)20(21,22)23/h2,4-5,8-9H,1,3,6-7,10-14H2,(H,24,29)
InChIKeyAINDXGYXLJRQON-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.67
Rot. Bonds8

About 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 42426325) has the molecular formula C20H24F3N5OS and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID42426325
Molecular FormulaC20H24F3N5OS
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Name2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H24F3N5OS/c1-2-10-24-18(29)14-30-19-26-25-17(13-27-11-6-3-7-12-27)28(19)16-9-5-4-8-15(16)20(21,22)23/h2,4-5,8-9H,1,3,6-7,10-14H2,(H,24,29)
InChIKeyAINDXGYXLJRQON-UHFFFAOYSA-N
XLogP3.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41289267
1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 134058268
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31628736
5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60564838
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16504157
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16515610
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2744145

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 42426325) is 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is AINDXGYXLJRQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5OS/c1-2-10-24-18(29)14-30-19-26-25-17(13-27-11-6-3-7-12-27)28(19)16-9-5-4-8-15(16)20(21,22)23/h2,4-5,8-9H,1,3,6-7,10-14H2,(H,24,29).
What are the key properties of 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 439.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 42426325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).