6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide

C22H25FN2O2S — CID 24675705

IUPAC6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CSC(Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C22H25FN2O2S/c23-18-11-9-17(10-12-18)14-20-22(27)25-19(15-28-20)21(26)24-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2,(H,24,26)(H,25,27)
InChIKeyIKCWNWMTLWPZDD-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.11
Rot. Bonds8

About 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide

6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide (PubChem CID 24675705) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide
PubChem CID24675705
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CSC(Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C22H25FN2O2S/c23-18-11-9-17(10-12-18)14-20-22(27)25-19(15-28-20)21(26)24-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2,(H,24,26)(H,25,27)
InChIKeyIKCWNWMTLWPZDD-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide (CID 24675705) is 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide is O=C(NCCCCc1ccccc1)C1CSC(Cc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide?
The InChIKey is IKCWNWMTLWPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c23-18-11-9-17(10-12-18)14-20-22(27)25-19(15-28-20)21(26)24-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2,(H,24,26)(H,25,27).
What are the key properties of 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide?
6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 24675705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).