1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone

C18H26N4O2S — CID 53188181

About 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone

1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 53188181) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 53188181
• Molecular Formula: C18H26N4O2S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.18
• IUPAC Name: 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCCC2)CC3)CC1
• InChI: InChI=1S/C18H26N4O2S/c1-13(23)20-8-10-22(11-9-20)18-19-15-5-4-14(12-16(15)25-18)17(24)21-6-2-3-7-21/h14H,2-12H2,1H3
• InChIKey: ODIHGOVBTIWGKL-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone (CID 53188181) is 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCCC2)CC3)CC1.

What is the InChIKey of 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone?

The InChIKey is ODIHGOVBTIWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-13(23)20-8-10-22(11-9-20)18-19-15-5-4-14(12-16(15)25-18)17(24)21-6-2-3-7-21/h14H,2-12H2,1H3.

What are the key properties of 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone?

1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 362.50 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53188181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).