2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione

C28H27N5O3S — CID 138643229

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 138643229) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
• PubChem CID: 138643229
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
• SMILES: Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CC1CCCC(=O)N1C
• InChI: InChI=1S/C28H27N5O3S/c1-18-26-22(15-25(35)31(18)17-20-11-8-14-24(34)30(20)2)32(16-19-9-4-3-5-10-19)33(27(26)36)28-29-21-12-6-7-13-23(21)37-28/h3-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-2H3
• InChIKey: OVTCJTPOXNMICZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 82.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione (CID 138643229) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CC1CCCC(=O)N1C.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?

The InChIKey is OVTCJTPOXNMICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-18-26-22(15-25(35)31(18)17-20-11-8-14-24(34)30(20)2)32(16-19-9-4-3-5-10-19)33(27(26)36)28-29-21-12-6-7-13-23(21)37-28/h3-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-2H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione?

2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 513.62 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 138643229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).