2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide

C33H38IN9O7S — CID 155396761

About 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide

2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155396761) has the molecular formula C33H38IN9O7S and a molecular weight of 831.69 g/mol. Its IUPAC name is 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 155396761
• Molecular Formula: C33H38IN9O7S
• Molecular Weight: 831.69 g/mol
• Exact Mass: 831.17
• IUPAC Name: 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cnc(-c2nc(C(=O)NCCN/C(N)=N/CCOCCOCI)cs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C33H38IN9O7S/c1-48-24-18-40-27(30-41-23(19-51-30)29(45)36-7-8-37-33(35)38-9-14-49-15-16-50-20-34)26-25(24)22(17-39-26)28(44)32(47)43-12-10-42(11-13-43)31(46)21-5-3-2-4-6-21/h2-6,17-19,39H,7-16,20H2,1H3,(H,36,45)(H3,35,37,38)
• InChIKey: QVUGRXKGOSYALC-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 206.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.69
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide (CID 155396761) is 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide is COc1cnc(-c2nc(C(=O)NCCN/C(N)=N/CCOCCOCI)cs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

What is the InChIKey of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is QVUGRXKGOSYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38IN9O7S/c1-48-24-18-40-27(30-41-23(19-51-30)29(45)36-7-8-37-33(35)38-9-14-49-15-16-50-20-34)26-25(24)22(17-39-26)28(44)32(47)43-12-10-42(11-13-43)31(46)21-5-3-2-4-6-21/h2-6,17-19,39H,7-16,20H2,1H3,(H,36,45)(H3,35,37,38).

What are the key properties of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?

2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 831.69 g/mol, XLogP of 1.92, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[2-[[N'-[2-[2-(iodomethoxy)ethoxy]ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155396761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).