2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

C20H23FN2O2S — CID 67521642

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCCO1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O2S/c21-16-9-7-15(8-10-16)4-3-13-26-20-18(6-1-11-22-20)19(24)23-14-17-5-2-12-25-17/h1,6-11,17H,2-5,12-14H2,(H,23,24)
InChIKeyQLQYDRPCKFILKK-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.85
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 67521642) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID67521642
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCCO1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O2S/c21-16-9-7-15(8-10-16)4-3-13-26-20-18(6-1-11-22-20)19(24)23-14-17-5-2-12-25-17/h1,6-11,17H,2-5,12-14H2,(H,23,24)
InChIKeyQLQYDRPCKFILKK-UHFFFAOYSA-N
XLogP3.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.85
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 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide (CID 67521642) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide is O=C(NCC1CCCO1)c1cccnc1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is QLQYDRPCKFILKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-16-9-7-15(8-10-16)4-3-13-26-20-18(6-1-11-22-20)19(24)23-14-17-5-2-12-25-17/h1,6-11,17H,2-5,12-14H2,(H,23,24).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67521642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).