4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

C20H29N7O2S — CID 1416624

About 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 1416624) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
• PubChem CID: 1416624
• Molecular Formula: C20H29N7O2S
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.21
• IUPAC Name: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
• SMILES: Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)n1
• InChI: InChI=1S/C20H29N7O2S/c1-13(2)11-17-24-25-20(30-17)23-16(28)5-6-18(29)26-7-9-27(10-8-26)19-21-14(3)12-15(4)22-19/h12-13H,5-11H2,1-4H3,(H,23,25,28)
• InChIKey: XIYKISAONTYRDU-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?

The IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 1416624) is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

What is the SMILES notation for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?

The canonical SMILES for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)n1.

What is the InChIKey of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?

The InChIKey is XIYKISAONTYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-13(2)11-17-24-25-20(30-17)23-16(28)5-6-18(29)26-7-9-27(10-8-26)19-21-14(3)12-15(4)22-19/h12-13H,5-11H2,1-4H3,(H,23,25,28).

What are the key properties of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?

4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 431.57 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 1416624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).