2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide

C23H22ClN5O2S — CID 4018062

About 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4018062) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 4018062
• Molecular Formula: C23H22ClN5O2S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.12
• IUPAC Name: 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
• SMILES: C#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4Cl)o3)cc2)CC1
• InChI: InChI=1S/C23H22ClN5O2S/c1-2-11-28-12-14-29(15-13-28)18-9-7-17(8-10-18)25-21(30)16-32-23-27-26-22(31-23)19-5-3-4-6-20(19)24/h1,3-10H,11-16H2,(H,25,30)
• InChIKey: ISBFORUUGOMFOF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (CID 4018062) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is C#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4Cl)o3)cc2)CC1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?

The InChIKey is ISBFORUUGOMFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-2-11-28-12-14-29(15-13-28)18-9-7-17(8-10-18)25-21(30)16-32-23-27-26-22(31-23)19-5-3-4-6-20(19)24/h1,3-10H,11-16H2,(H,25,30).

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

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 467.98 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4018062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).