2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide

C33H45N7O3SSi — CID 169114479

About 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide

2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide (PubChem CID 169114479) has the molecular formula C33H45N7O3SSi and a molecular weight of 647.92 g/mol. Its IUPAC name is 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
• PubChem CID: 169114479
• Molecular Formula: C33H45N7O3SSi
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.31
• IUPAC Name: 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4(CN(C)C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)C1
• InChI: InChI=1S/C33H45N7O3SSi/c1-22-7-9-27(23-8-10-28-25(15-23)37-32(44-28)33(11-12-33)20-38(2)3)39(19-22)31(42)30(41)36-26-18-34-16-24-17-35-40(29(24)26)21-43-13-14-45(4,5)6/h8,10,15-18,22,27H,7,9,11-14,19-21H2,1-6H3,(H,36,41)/t22-,27+/m0/s1
• InChIKey: XOCAIVMPGIPNPZ-WXVAWEFUSA-N
• XLogP: 5.88
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	5.88
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-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?

The IUPAC name of 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide (CID 169114479) is 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide.

What is the SMILES notation for 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?

The canonical SMILES for 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide is C[C@H]1CC[C@H](c2ccc3sc(C4(CN(C)C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)C1.

What is the InChIKey of 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?

The InChIKey is XOCAIVMPGIPNPZ-WXVAWEFUSA-N. The full InChI is InChI=1S/C33H45N7O3SSi/c1-22-7-9-27(23-8-10-28-25(15-23)37-32(44-28)33(11-12-33)20-38(2)3)39(19-22)31(42)30(41)36-26-18-34-16-24-17-35-40(29(24)26)21-43-13-14-45(4,5)6/h8,10,15-18,22,27H,7,9,11-14,19-21H2,1-6H3,(H,36,41)/t22-,27+/m0/s1.

What are the key properties of 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?

2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide has a molecular weight of 647.92 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide is sourced from PubChem (CID 169114479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).