5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one

C21H22N6OS — CID 21064919

About 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one

5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one (PubChem CID 21064919) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
• PubChem CID: 21064919
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
• SMILES: CN1CCN(c2cccc3c2CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1
• InChI: InChI=1S/C21H22N6OS/c1-25-9-11-26(12-10-25)18-4-2-3-17-16(18)13-27(21(28)23-17)19-14-29-20(24-19)15-5-7-22-8-6-15/h2-8,14H,9-13H2,1H3,(H,23,28)
• InChIKey: LSFAJUUYCKHDNF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one (CID 21064919) is 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one is CN1CCN(c2cccc3c2CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1.

What is the InChIKey of 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?

The InChIKey is LSFAJUUYCKHDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-25-9-11-26(12-10-25)18-4-2-3-17-16(18)13-27(21(28)23-17)19-14-29-20(24-19)15-5-7-22-8-6-15/h2-8,14H,9-13H2,1H3,(H,23,28).

What are the key properties of 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?

5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one has a molecular weight of 406.52 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 21064919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).