3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride

C23H29Cl2N3OS — CID 119540157

About 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride

3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride (PubChem CID 119540157) has the molecular formula C23H29Cl2N3OS and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
• PubChem CID: 119540157
• Molecular Formula: C23H29Cl2N3OS
• Molecular Weight: 466.48 g/mol
• Exact Mass: 465.14
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
• SMILES: CNCC1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)C1.Cl.Cl
• InChI: InChI=1S/C23H27N3OS.2ClH/c1-23(18-8-4-3-5-9-18,22(27)26-13-12-17(16-26)15-24-2)14-21-25-19-10-6-7-11-20(19)28-21;;/h3-11,17,24H,12-16H2,1-2H3;2*1H
• InChIKey: VQJULLOTRCTRJP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride (CID 119540157) is 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride is CNCC1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)C1.Cl.Cl.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride?

The InChIKey is VQJULLOTRCTRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS.2ClH/c1-23(18-8-4-3-5-9-18,22(27)26-13-12-17(16-26)15-24-2)14-21-25-19-10-6-7-11-20(19)28-21;;/h3-11,17,24H,12-16H2,1-2H3;2*1H.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride?

3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride has a molecular weight of 466.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119540157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).