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

C27H26N6O3S — CID 4599765

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

N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4599765) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4599765
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: Cc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(-c5cccnc5)o4)cc3)CC2)c1
• InChI: InChI=1S/C27H26N6O3S/c1-19-4-2-5-20(16-19)26(35)33-14-12-32(13-15-33)23-9-7-22(8-10-23)29-24(34)18-37-27-31-30-25(36-27)21-6-3-11-28-17-21/h2-11,16-17H,12-15,18H2,1H3,(H,29,34)
• InChIKey: ADWPXYSWJBIZHK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 4599765) is N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is Cc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(-c5cccnc5)o4)cc3)CC2)c1.

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

The InChIKey is ADWPXYSWJBIZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-19-4-2-5-20(16-19)26(35)33-14-12-32(13-15-33)23-9-7-22(8-10-23)29-24(34)18-37-27-31-30-25(36-27)21-6-3-11-28-17-21/h2-11,16-17H,12-15,18H2,1H3,(H,29,34).

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

N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 514.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4599765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).