3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C25H31N3O3S — CID 108732930

About 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108732930) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 108732930
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• SMILES: CCOc1ccc(CCC(=O)N2CCN(c3nc4ccc(CC)cc4s3)CC2)cc1OC
• InChI: InChI=1S/C25H31N3O3S/c1-4-18-6-9-20-23(17-18)32-25(26-20)28-14-12-27(13-15-28)24(29)11-8-19-7-10-21(31-5-2)22(16-19)30-3/h6-7,9-10,16-17H,4-5,8,11-15H2,1-3H3
• InChIKey: VRNPULQZBKHWSL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 108732930) is 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is CCOc1ccc(CCC(=O)N2CCN(c3nc4ccc(CC)cc4s3)CC2)cc1OC.

What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The InChIKey is VRNPULQZBKHWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-4-18-6-9-20-23(17-18)32-25(26-20)28-14-12-27(13-15-28)24(29)11-8-19-7-10-21(31-5-2)22(16-19)30-3/h6-7,9-10,16-17H,4-5,8,11-15H2,1-3H3.

What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 453.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108732930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).