6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide

C22H22FN3O3S — CID 24653877

IUPAC6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1=O)C1CSC(Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C22H22FN3O3S/c23-15-9-7-14(8-10-15)12-19-22(29)25-17(13-30-19)21(28)24-16-4-1-2-5-18(16)26-11-3-6-20(26)27/h1-2,4-5,7-10,17,19H,3,6,11-13H2,(H,24,28)(H,25,29)
InChIKeyNWWRFMXTONAKSB-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.73
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide

6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide (PubChem CID 24653877) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
PubChem CID24653877
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1=O)C1CSC(Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C22H22FN3O3S/c23-15-9-7-14(8-10-15)12-19-22(29)25-17(13-30-19)21(28)24-16-4-1-2-5-18(16)26-11-3-6-20(26)27/h1-2,4-5,7-10,17,19H,3,6,11-13H2,(H,24,28)(H,25,29)
InChIKeyNWWRFMXTONAKSB-UHFFFAOYSA-N
XLogP2.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide (CID 24653877) is 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide is O=C(Nc1ccccc1N1CCCC1=O)C1CSC(Cc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide?
The InChIKey is NWWRFMXTONAKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-15-9-7-14(8-10-15)12-19-22(29)25-17(13-30-19)21(28)24-16-4-1-2-5-18(16)26-11-3-6-20(26)27/h1-2,4-5,7-10,17,19H,3,6,11-13H2,(H,24,28)(H,25,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide?
6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 24653877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).