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

C20H30N4O2S — CID 53188318

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

2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 53188318) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 53188318
• Molecular Formula: C20H30N4O2S
• Molecular Weight: 390.55 g/mol
• Exact Mass: 390.21
• IUPAC Name: 2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCCC2)CC3)CC1
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)18(25)23-9-11-24(12-10-23)20-21-16-6-5-15(13-17(16)27-20)19(26)22-7-3-4-8-22/h14-15H,3-13H2,1-2H3
• InChIKey: XNWDBLRUTVHOIX-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one (CID 53188318) is 2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one.

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

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

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

The InChIKey is XNWDBLRUTVHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-14(2)18(25)23-9-11-24(12-10-23)20-21-16-6-5-15(13-17(16)27-20)19(26)22-7-3-4-8-22/h14-15H,3-13H2,1-2H3.

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

2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 390.55 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53188318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).