2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide

C33H41N7O3S — CID 176754620

About 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide

2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide (PubChem CID 176754620) has the molecular formula C33H41N7O3S and a molecular weight of 615.80 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
• PubChem CID: 176754620
• Molecular Formula: C33H41N7O3S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(CC4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(C4CCCCO4)c23)C1
• InChI: InChI=1S/C33H41N7O3S/c1-21-6-8-27(23-7-9-28-25(16-23)36-29(44-28)15-22-10-12-38(2)13-11-22)39(20-21)33(42)32(41)37-26-19-34-17-24-18-35-40(31(24)26)30-5-3-4-14-43-30/h7,9,16-19,21-22,27,30H,3-6,8,10-15,20H2,1-2H3,(H,37,41)/t21-,27+,30?/m0/s1
• InChIKey: VYZWYEYRRFIXMZ-LJWIAXQNSA-N
• XLogP: 5.56
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

The IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide (CID 176754620) is 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

The canonical SMILES for 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3sc(CC4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(C4CCCCO4)c23)C1.

What is the InChIKey of 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

The InChIKey is VYZWYEYRRFIXMZ-LJWIAXQNSA-N. The full InChI is InChI=1S/C33H41N7O3S/c1-21-6-8-27(23-7-9-28-25(16-23)36-29(44-28)15-22-10-12-38(2)13-11-22)39(20-21)33(42)32(41)37-26-19-34-17-24-18-35-40(31(24)26)30-5-3-4-14-43-30/h7,9,16-19,21-22,27,30H,3-6,8,10-15,20H2,1-2H3,(H,37,41)/t21-,27+,30?/m0/s1.

What are the key properties of 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide has a molecular weight of 615.80 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide is sourced from PubChem (CID 176754620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).