2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide

C21H21FN2O2S — CID 67521985

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)o1
InChIInChI=1S/C21H21FN2O2S/c1-15-6-11-18(26-15)14-24-20(25)19-5-2-12-23-21(19)27-13-3-4-16-7-9-17(22)10-8-16/h2,5-12H,3-4,13-14H2,1H3,(H,24,25)
InChIKeyQZXYYJOLZMECMC-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.78
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide

2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 67521985) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
PubChem CID67521985
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)o1
InChIInChI=1S/C21H21FN2O2S/c1-15-6-11-18(26-15)14-24-20(25)19-5-2-12-23-21(19)27-13-3-4-16-7-9-17(22)10-8-16/h2,5-12H,3-4,13-14H2,1H3,(H,24,25)
InChIKeyQZXYYJOLZMECMC-UHFFFAOYSA-N
XLogP4.78
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.78
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-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide (CID 67521985) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)o1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is QZXYYJOLZMECMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-15-6-11-18(26-15)14-24-20(25)19-5-2-12-23-21(19)27-13-3-4-16-7-9-17(22)10-8-16/h2,5-12H,3-4,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 4.78, 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-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67521985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).