3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide

C22H21ClN2O2S2 — CID 26129086

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide (PubChem CID 26129086) has the molecular formula C22H21ClN2O2S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
• PubChem CID: 26129086
• Molecular Formula: C22H21ClN2O2S2
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.07
• IUPAC Name: 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
• SMILES: O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1cccc(C2SCCCS2)c1
• InChI: InChI=1S/C22H21ClN2O2S2/c23-17-7-5-15(6-8-17)19-14-24-21(27-19)10-9-20(26)25-18-4-1-3-16(13-18)22-28-11-2-12-29-22/h1,3-8,13-14,22H,2,9-12H2,(H,25,26)
• InChIKey: UANVVUGNWAVBGJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?

The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide (CID 26129086) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide.

What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?

The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide is O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1cccc(C2SCCCS2)c1.

What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?

The InChIKey is UANVVUGNWAVBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S2/c23-17-7-5-15(6-8-17)19-14-24-21(27-19)10-9-20(26)25-18-4-1-3-16(13-18)22-28-11-2-12-29-22/h1,3-8,13-14,22H,2,9-12H2,(H,25,26).

What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide has a molecular weight of 445.01 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(1,3-dithian-2-yl)phenyl]propanamide is sourced from PubChem (CID 26129086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).