2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

C22H26N6O2S — CID 55930516

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide (PubChem CID 55930516) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
• PubChem CID: 55930516
• Molecular Formula: C22H26N6O2S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.18
• IUPAC Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
• SMILES: Cc1cc(CSc2ccccc2C(=O)NCCN2CCN(c3ncccn3)CC2)on1
• InChI: InChI=1S/C22H26N6O2S/c1-17-15-18(30-26-17)16-31-20-6-3-2-5-19(20)21(29)23-9-10-27-11-13-28(14-12-27)22-24-7-4-8-25-22/h2-8,15H,9-14,16H2,1H3,(H,23,29)
• InChIKey: YHSDHIUESLLKDG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide (CID 55930516) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide.

What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCN2CCN(c3ncccn3)CC2)on1.

What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

The InChIKey is YHSDHIUESLLKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-17-15-18(30-26-17)16-31-20-6-3-2-5-19(20)21(29)23-9-10-27-11-13-28(14-12-27)22-24-7-4-8-25-22/h2-8,15H,9-14,16H2,1H3,(H,23,29).

What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 438.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 55930516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).