2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

C22H23BrClN5O2S — CID 4233206

About 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4233206) has the molecular formula C22H23BrClN5O2S and a molecular weight of 536.88 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 4233206
• Molecular Formula: C22H23BrClN5O2S
• Molecular Weight: 536.88 g/mol
• Exact Mass: 535.04
• IUPAC Name: 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
• SMILES: CCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)CC1
• InChI: InChI=1S/C22H23BrClN5O2S/c1-2-28-9-11-29(12-10-28)20-17(24)7-4-8-18(20)25-19(30)14-32-22-27-26-21(31-22)15-5-3-6-16(23)13-15/h3-8,13H,2,9-12,14H2,1H3,(H,25,30)
• InChIKey: MOSDNCKSMIHKRJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.88
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 4233206) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)CC1.

What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?

The InChIKey is MOSDNCKSMIHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN5O2S/c1-2-28-9-11-29(12-10-28)20-17(24)7-4-8-18(20)25-19(30)14-32-22-27-26-21(31-22)15-5-3-6-16(23)13-15/h3-8,13H,2,9-12,14H2,1H3,(H,25,30).

What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 536.88 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4233206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).