2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione

C26H28FN5O2S — CID 16515572

IUPAC2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O2S/c27-19-10-12-20(13-11-19)32-23(18-30-14-4-1-5-15-30)28-29-26(32)35-17-7-6-16-31-24(33)21-8-2-3-9-22(21)25(31)34/h2-3,8-13H,1,4-7,14-18H2
InChIKeyXGOOUNRMKIGGNY-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.56
Rot. Bonds9

About 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione

2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 16515572) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
PubChem CID16515572
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O2S/c27-19-10-12-20(13-11-19)32-23(18-30-14-4-1-5-15-30)28-29-26(32)35-17-7-6-16-31-24(33)21-8-2-3-9-22(21)25(31)34/h2-3,8-13H,1,4-7,14-18H2
InChIKeyXGOOUNRMKIGGNY-UHFFFAOYSA-N
XLogP4.56
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548
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-pentan-3-ylacetamide
CID 16515611
1-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41258556
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692
4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 1151097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione (CID 16515572) is 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is XGOOUNRMKIGGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c27-19-10-12-20(13-11-19)32-23(18-30-14-4-1-5-15-30)28-29-26(32)35-17-7-6-16-31-24(33)21-8-2-3-9-22(21)25(31)34/h2-3,8-13H,1,4-7,14-18H2.
What are the key properties of 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 493.61 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 16515572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).