(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C25H24FN5O4S — CID 46198866

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46198866) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 46198866
• Molecular Formula: C25H24FN5O4S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.15
• IUPAC Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H24FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12H,8-11,13-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1
• InChIKey: YNTFAZSVLXOQTI-RUZDIDTESA-N
• XLogP: 1.36
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 46198866) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is YNTFAZSVLXOQTI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12H,8-11,13-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1.

What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 509.56 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46198866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).