2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide

C33H45N7O3SSi — CID 169114637

About 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide

2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide (PubChem CID 169114637) has the molecular formula C33H45N7O3SSi and a molecular weight of 647.92 g/mol. Its IUPAC name is 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide
• PubChem CID: 169114637
• Molecular Formula: C33H45N7O3SSi
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.31
• IUPAC Name: 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide
• SMILES: C[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3nn(COCC[Si](C)(C)C)cc23)C1
• InChI: InChI=1S/C33H45N7O3SSi/c1-22-6-8-29(24-7-9-30-26(16-24)36-32(44-30)23-10-12-38(2)13-11-23)40(19-22)33(42)31(41)35-27-17-34-18-28-25(27)20-39(37-28)21-43-14-15-45(3,4)5/h7,9,16-18,20,22-23,29H,6,8,10-15,19,21H2,1-5H3,(H,35,41)/t22-,29?/m0/s1
• InChIKey: CHXLNVJUOXQDNU-RBQQCVMASA-N
• XLogP: 6.10
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide (CID 169114637) is 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide.

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

The canonical SMILES for 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide is C[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3nn(COCC[Si](C)(C)C)cc23)C1.

What is the InChIKey of 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide?

The InChIKey is CHXLNVJUOXQDNU-RBQQCVMASA-N. The full InChI is InChI=1S/C33H45N7O3SSi/c1-22-6-8-29(24-7-9-30-26(16-24)36-32(44-30)23-10-12-38(2)13-11-23)40(19-22)33(42)31(41)35-27-17-34-18-28-25(27)20-39(37-28)21-43-14-15-45(3,4)5/h7,9,16-18,20,22-23,29H,6,8,10-15,19,21H2,1-5H3,(H,35,41)/t22-,29?/m0/s1.

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

2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide has a molecular weight of 647.92 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide is sourced from PubChem (CID 169114637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).