N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C24H27N3O2S2 — CID 35828015

About N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 35828015) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 35828015
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: CC(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(C4SCCCS4)c3)n2)cc1
• InChI: InChI=1S/C24H27N3O2S2/c1-16(2)17-7-9-18(10-8-17)23-26-22(29-27-23)12-11-21(28)25-20-6-3-5-19(15-20)24-30-13-4-14-31-24/h3,5-10,15-16,24H,4,11-14H2,1-2H3,(H,25,28)
• InChIKey: SPHCJJWVTFYIPE-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 35828015) is N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

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

The canonical SMILES for N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CC(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(C4SCCCS4)c3)n2)cc1.

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

The InChIKey is SPHCJJWVTFYIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-16(2)17-7-9-18(10-8-17)23-26-22(29-27-23)12-11-21(28)25-20-6-3-5-19(15-20)24-30-13-4-14-31-24/h3,5-10,15-16,24H,4,11-14H2,1-2H3,(H,25,28).

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

N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 453.63 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 35828015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).