3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide

C22H25N3O3S2 — CID 43974667

About 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 43974667) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
• PubChem CID: 43974667
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
• SMILES: COc1ccc(SCCC(=O)Nc2nnc(Cc3ccc(SC(C)C)cc3)o2)cc1
• InChI: InChI=1S/C22H25N3O3S2/c1-15(2)30-19-8-4-16(5-9-19)14-21-24-25-22(28-21)23-20(26)12-13-29-18-10-6-17(27-3)7-11-18/h4-11,15H,12-14H2,1-3H3,(H,23,25,26)
• InChIKey: XRGLBBTXSMEZGO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (CID 43974667) is 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.

What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is COc1ccc(SCCC(=O)Nc2nnc(Cc3ccc(SC(C)C)cc3)o2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

The InChIKey is XRGLBBTXSMEZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15(2)30-19-8-4-16(5-9-19)14-21-24-25-22(28-21)23-20(26)12-13-29-18-10-6-17(27-3)7-11-18/h4-11,15H,12-14H2,1-3H3,(H,23,25,26).

What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 443.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 43974667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).