3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide

C18H20FN3O4S — CID 11958465

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC
InChIInChI=1S/C18H20FN3O4S/c1-3-8-20-18(24)16-15(17(23)21-9-10-25-2)14(22-26-16)11-27-13-6-4-12(19)5-7-13/h3-7H,1,8-11H2,2H3,(H,20,24)(H,21,23)
InChIKeyKKKWIPVRWPEFOH-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.40
Rot. Bonds10

About 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide

3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide (PubChem CID 11958465) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
PubChem CID11958465
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC
InChIInChI=1S/C18H20FN3O4S/c1-3-8-20-18(24)16-15(17(23)21-9-10-25-2)14(22-26-16)11-27-13-6-4-12(19)5-7-13/h3-7H,1,8-11H2,2H3,(H,20,24)(H,21,23)
InChIKeyKKKWIPVRWPEFOH-UHFFFAOYSA-N
XLogP2.40
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide (CID 11958465) is 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide is C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is KKKWIPVRWPEFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-3-8-20-18(24)16-15(17(23)21-9-10-25-2)14(22-26-16)11-27-13-6-4-12(19)5-7-13/h3-7H,1,8-11H2,2H3,(H,20,24)(H,21,23).
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 11958465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).