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

C22H23ClN6O4S — CID 4215185

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

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4215185) has the molecular formula C22H23ClN6O4S and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4215185
• Molecular Formula: C22H23ClN6O4S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])o2)CC1
• InChI: InChI=1S/C22H23ClN6O4S/c1-2-27-10-12-28(13-11-27)20-16(23)7-5-8-17(20)24-19(30)14-34-22-26-25-21(33-22)15-6-3-4-9-18(15)29(31)32/h3-9H,2,10-14H2,1H3,(H,24,30)
• InChIKey: WVXFHSZTAHFISU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 117.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4215185) is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])o2)CC1.

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

The InChIKey is WVXFHSZTAHFISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4S/c1-2-27-10-12-28(13-11-27)20-16(23)7-5-8-17(20)24-19(30)14-34-22-26-25-21(33-22)15-6-3-4-9-18(15)29(31)32/h3-9H,2,10-14H2,1H3,(H,24,30).

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

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 502.98 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4215185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).