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

C21H25N7O2S — CID 55932179

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

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 55932179) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
• PubChem CID: 55932179
• Molecular Formula: C21H25N7O2S
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
• SMILES: Cc1cc(CSc2ncccc2C(=O)NCCN2CCN(c3ncccn3)CC2)no1
• InChI: InChI=1S/C21H25N7O2S/c1-16-14-17(26-30-16)15-31-20-18(4-2-5-23-20)19(29)22-8-9-27-10-12-28(13-11-27)21-24-6-3-7-25-21/h2-7,14H,8-13,15H2,1H3,(H,22,29)
• InChIKey: YLSMSLCQOHNYDL-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide (CID 55932179) is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)NCCN2CCN(c3ncccn3)CC2)no1.

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

The InChIKey is YLSMSLCQOHNYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-16-14-17(26-30-16)15-31-20-18(4-2-5-23-20)19(29)22-8-9-27-10-12-28(13-11-27)21-24-6-3-7-25-21/h2-7,14H,8-13,15H2,1H3,(H,22,29).

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

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 55932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).