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

C24H25N5O2S — CID 4555020

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

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4555020) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 4555020
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
• SMILES: C#CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccccc3C)o2)CC1
• InChI: InChI=1S/C24H25N5O2S/c1-3-12-28-13-15-29(16-14-28)21-11-7-6-10-20(21)25-22(30)17-32-24-27-26-23(31-24)19-9-5-4-8-18(19)2/h1,4-11H,12-17H2,2H3,(H,25,30)
• InChIKey: JRSIARMANYUSQG-UHFFFAOYSA-N
• XLogP: 3.53
• 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	447.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (CID 4555020) is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is C#CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccccc3C)o2)CC1.

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

The InChIKey is JRSIARMANYUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-3-12-28-13-15-29(16-14-28)21-11-7-6-10-20(21)25-22(30)17-32-24-27-26-23(31-24)19-9-5-4-8-18(19)2/h1,4-11H,12-17H2,2H3,(H,25,30).

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

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4555020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).