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

C25H29N5O3S — CID 4587992

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

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 4587992) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 4587992
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)o1
• InChI: InChI=1S/C25H29N5O3S/c1-17(2)24(32)30-14-12-29(13-15-30)20-10-8-19(9-11-20)26-22(31)16-34-25-28-27-23(33-25)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H,26,31)
• InChIKey: GEYCENQPLPPFBS-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	4.08
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide (CID 4587992) is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)o1.

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

The InChIKey is GEYCENQPLPPFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17(2)24(32)30-14-12-29(13-15-30)20-10-8-19(9-11-20)26-22(31)16-34-25-28-27-23(33-25)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H,26,31).

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

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 479.61 g/mol, XLogP of 4.08, 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-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 4587992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).