2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H23N7OS — CID 122348649

About 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122348649) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122348649
• Molecular Formula: C23H23N7OS
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)nc(C)n2)cc1
• InChI: InChI=1S/C23H23N7OS/c1-15-3-6-18(7-4-15)26-21-14-22(25-16(2)24-21)29-9-11-30(12-10-29)23(31)17-5-8-19-20(13-17)28-32-27-19/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26)
• InChIKey: DHJQVEAHAJPWJI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122348649) is 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)nc(C)n2)cc1.

What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is DHJQVEAHAJPWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-15-3-6-18(7-4-15)26-21-14-22(25-16(2)24-21)29-9-11-30(12-10-29)23(31)17-5-8-19-20(13-17)28-32-27-19/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26).

What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 445.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122348649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).