N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H22N4O2S — CID 137004666

About N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 137004666) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 137004666
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(C(C)NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1C
• InChI: InChI=1S/C22H22N4O2S/c1-13-8-9-16(10-14(13)2)15(3)24-20(27)12-29-22-26-25-21(28-22)18-11-23-19-7-5-4-6-17(18)19/h4-11,15,23H,12H2,1-3H3,(H,24,27)
• InChIKey: NFAGMECMUTZZGV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 137004666) is N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(C(C)NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1C.

What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is NFAGMECMUTZZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-8-9-16(10-14(13)2)15(3)24-20(27)12-29-22-26-25-21(28-22)18-11-23-19-7-5-4-6-17(18)19/h4-11,15,23H,12H2,1-3H3,(H,24,27).

What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 137004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).