5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide

C26H29FN4O4S — CID 11958508

IUPAC5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C26H29FN4O4S/c27-20-7-9-21(10-8-20)36-18-22-23(25(32)28-11-4-12-31-13-15-34-16-14-31)24(35-30-22)26(33)29-17-19-5-2-1-3-6-19/h1-3,5-10H,4,11-18H2,(H,28,32)(H,29,33)
InChIKeyBRIMTFFLMPTKAT-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.49
Rot. Bonds11

About 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide

5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 11958508) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID11958508
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C26H29FN4O4S/c27-20-7-9-21(10-8-20)36-18-22-23(25(32)28-11-4-12-31-13-15-34-16-14-31)24(35-30-22)26(33)29-17-19-5-2-1-3-6-19/h1-3,5-10H,4,11-18H2,(H,28,32)(H,29,33)
InChIKeyBRIMTFFLMPTKAT-UHFFFAOYSA-N
XLogP3.49
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide (CID 11958508) is 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide is O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCN1CCOCC1.
What is the InChIKey of 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is BRIMTFFLMPTKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c27-20-7-9-21(10-8-20)36-18-22-23(25(32)28-11-4-12-31-13-15-34-16-14-31)24(35-30-22)26(33)29-17-19-5-2-1-3-6-19/h1-3,5-10H,4,11-18H2,(H,28,32)(H,29,33).
What are the key properties of 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 11958508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).