3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C21H25N5O3S — CID 43983106

About 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 43983106) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
• PubChem CID: 43983106
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
• SMILES: CCOc1cccc2sc(N3CCN(C(=O)Cn4cnc(C)c(C)c4=O)CC3)nc12
• InChI: InChI=1S/C21H25N5O3S/c1-4-29-16-6-5-7-17-19(16)23-21(30-17)25-10-8-24(9-11-25)18(27)12-26-13-22-15(3)14(2)20(26)28/h5-7,13H,4,8-12H2,1-3H3
• InChIKey: BKDMAZMPGQPPMA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?

The IUPAC name of 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 43983106) is 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?

The canonical SMILES for 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is CCOc1cccc2sc(N3CCN(C(=O)Cn4cnc(C)c(C)c4=O)CC3)nc12.

What is the InChIKey of 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?

The InChIKey is BKDMAZMPGQPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-29-16-6-5-7-17-19(16)23-21(30-17)25-10-8-24(9-11-25)18(27)12-26-13-22-15(3)14(2)20(26)28/h5-7,13H,4,8-12H2,1-3H3.

What are the key properties of 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?

3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 43983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).