N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C22H26N4O2S — CID 45370497

About N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 45370497) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 45370497
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H26N4O2S/c1-15(2)19(21(28)25-10-4-3-5-11-25)24-20(27)16-8-9-17-18(14-16)29-22(23-17)26-12-6-7-13-26/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,24,27)
• InChIKey: XUISJFSCVPJYDP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 45370497) is N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is CC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCCCC1.

What is the InChIKey of N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The InChIKey is XUISJFSCVPJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15(2)19(21(28)25-10-4-3-5-11-25)24-20(27)16-8-9-17-18(14-16)29-22(23-17)26-12-6-7-13-26/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,24,27).

What are the key properties of N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 45370497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).