N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide

C20H17ClF2N2O2S — CID 55494569

About N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide

N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide (PubChem CID 55494569) has the molecular formula C20H17ClF2N2O2S and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide
• PubChem CID: 55494569
• Molecular Formula: C20H17ClF2N2O2S
• Molecular Weight: 422.88 g/mol
• Exact Mass: 422.07
• IUPAC Name: N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide
• SMILES: C=CCN(Cc1ccc(Cl)s1)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1
• InChI: InChI=1S/C20H17ClF2N2O2S/c1-2-9-25(12-14-4-6-18(21)28-14)20(26)8-7-19-24-11-17(27-19)15-5-3-13(22)10-16(15)23/h2-6,10-11H,1,7-9,12H2
• InChIKey: BVPJGHSVXUPQRD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.88
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide?

The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide (CID 55494569) is N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide.

What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide?

The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1.

What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide?

The InChIKey is BVPJGHSVXUPQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2S/c1-2-9-25(12-14-4-6-18(21)28-14)20(26)8-7-19-24-11-17(27-19)15-5-3-13(22)10-16(15)23/h2-6,10-11H,1,7-9,12H2.

What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide?

N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide has a molecular weight of 422.88 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 55494569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).