5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C21H28N6OS — CID 34908198

About 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 34908198) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
• PubChem CID: 34908198
• Molecular Formula: C21H28N6OS
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.20
• IUPAC Name: 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
• SMILES: Cc1cc(N2CCN(CCCc3nc(-c4cccs4)no3)CC2)nc(C(C)C)n1
• InChI: InChI=1S/C21H28N6OS/c1-15(2)20-22-16(3)14-18(23-20)27-11-9-26(10-12-27)8-4-7-19-24-21(25-28-19)17-6-5-13-29-17/h5-6,13-15H,4,7-12H2,1-3H3
• InChIKey: RRJUFOSCZGTXBM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 71.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 34908198) is 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1cc(N2CCN(CCCc3nc(-c4cccs4)no3)CC2)nc(C(C)C)n1.

What is the InChIKey of 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

The InChIKey is RRJUFOSCZGTXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-15(2)20-22-16(3)14-18(23-20)27-11-9-26(10-12-27)8-4-7-19-24-21(25-28-19)17-6-5-13-29-17/h5-6,13-15H,4,7-12H2,1-3H3.

What are the key properties of 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 412.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 34908198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).