N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide

C34H34N12O6S2 — CID 171447121

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 171447121) has the molecular formula C34H34N12O6S2 and a molecular weight of 770.86 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 171447121
• Molecular Formula: C34H34N12O6S2
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.22
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide
• SMILES: NC(=O)c1cnc2c(c1)nc(NC(=O)c1nccs1)n2C/C=C/Cn1c(NC(=O)c2nccs2)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C34H34N12O6S2/c35-26(47)20-16-22-25(24(18-20)52-11-3-6-44-9-12-51-13-10-44)45(33(40-22)42-29(49)31-37-4-14-53-31)7-1-2-8-46-28-23(17-21(19-39-28)27(36)48)41-34(46)43-30(50)32-38-5-15-54-32/h1-2,4-5,14-19H,3,6-13H2,(H2,35,47)(H2,36,48)(H,40,42,49)(H,41,43,50)/b2-1+
• InChIKey: RBPUDKQQEZQOAQ-OWOJBTEDSA-N
• XLogP: 2.75
• TPSA: 240.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide (CID 171447121) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide is NC(=O)c1cnc2c(c1)nc(NC(=O)c1nccs1)n2C/C=C/Cn1c(NC(=O)c2nccs2)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide?

The InChIKey is RBPUDKQQEZQOAQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H34N12O6S2/c35-26(47)20-16-22-25(24(18-20)52-11-3-6-44-9-12-51-13-10-44)45(33(40-22)42-29(49)31-37-4-14-53-31)7-1-2-8-46-28-23(17-21(19-39-28)27(36)48)41-34(46)43-30(50)32-38-5-15-54-32/h1-2,4-5,14-19H,3,6-13H2,(H2,35,47)(H2,36,48)(H,40,42,49)(H,41,43,50)/b2-1+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 770.86 g/mol, XLogP of 2.75, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 171447121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).