N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide

C25H25FN2O2S — CID 91937274

IUPACN-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide
SMILESCCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C25H25FN2O2S/c1-2-3-4-5-18-6-8-19(9-7-18)23(29)17-31-24-15-10-20(16-27-24)25(30)28-22-13-11-21(26)12-14-22/h6-16H,2-5,17H2,1H3,(H,28,30)
InChIKeyPZAICQFXVUDBKS-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.18
Rot. Bonds10

About N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide

N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide (PubChem CID 91937274) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide
PubChem CID91937274
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC NameN-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide
SMILESCCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C25H25FN2O2S/c1-2-3-4-5-18-6-8-19(9-7-18)23(29)17-31-24-15-10-20(16-27-24)25(30)28-22-13-11-21(26)12-14-22/h6-16H,2-5,17H2,1H3,(H,28,30)
InChIKeyPZAICQFXVUDBKS-UHFFFAOYSA-N
XLogP6.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide (CID 91937274) is N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide is CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is PZAICQFXVUDBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-2-3-4-5-18-6-8-19(9-7-18)23(29)17-31-24-15-10-20(16-27-24)25(30)28-22-13-11-21(26)12-14-22/h6-16H,2-5,17H2,1H3,(H,28,30).
What are the key properties of N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 91937274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).