1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C23H26FN5OS — CID 56569009

IUPAC1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C23H26FN5OS/c1-16(2)8-11-28-12-9-18(10-13-28)25-23(30)21-26-22(20-7-4-14-31-20)29(27-21)19-6-3-5-17(24)15-19/h3-8,14-15,18H,9-13H2,1-2H3,(H,25,30)
InChIKeySHFQYCSEJVOMFQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.30
Rot. Bonds6

About 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 56569009) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID56569009
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C23H26FN5OS/c1-16(2)8-11-28-12-9-18(10-13-28)25-23(30)21-26-22(20-7-4-14-31-20)29(27-21)19-6-3-5-17(24)15-19/h3-8,14-15,18H,9-13H2,1-2H3,(H,25,30)
InChIKeySHFQYCSEJVOMFQ-UHFFFAOYSA-N
XLogP4.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.30
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-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55950264
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
N-[2-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119602980
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650419
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
N-[3-(butan-2-ylamino)-3-oxopropyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55948552
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119557320
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 56569009) is 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(C)=CCN1CCC(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is SHFQYCSEJVOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-16(2)8-11-28-12-9-18(10-13-28)25-23(30)21-26-22(20-7-4-14-31-20)29(27-21)19-6-3-5-17(24)15-19/h3-8,14-15,18H,9-13H2,1-2H3,(H,25,30).
What are the key properties of 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56569009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).