N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C45H55N12O7S+ — CID 164738893

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 164738893) has the molecular formula C45H55N12O7S+ and a molecular weight of 908.08 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 164738893
• Molecular Formula: C45H55N12O7S+
• Molecular Weight: 908.08 g/mol
• Exact Mass: 907.40
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CC4(CCOCC4)C3)c2n1C/C=C/C[n+]1c2c(OC)cc(C(N)=O)cc2cn1NC(=O)c1cc(C)nn1CC
• InChI: InChI=1S/C45H54N12O7S/c1-6-32-39(65-28(4)48-32)43(61)50-44-49-33-21-30(41(47)59)23-36(64-16-10-13-53-25-45(26-53)11-17-63-18-12-45)38(33)54(44)14-8-9-15-56-37-31(20-29(40(46)58)22-35(37)62-5)24-57(56)52-42(60)34-19-27(3)51-55(34)7-2/h8-9,19-24H,6-7,10-18,25-26H2,1-5H3,(H5-,46,47,49,50,52,58,59,60,61)/p+1/b9-8+
• InChIKey: SABOJTJYBVXPBN-CMDGGOBGSA-O
• XLogP: 4.11
• TPSA: 232.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.08
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 164738893) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CC4(CCOCC4)C3)c2n1C/C=C/C[n+]1c2c(OC)cc(C(N)=O)cc2cn1NC(=O)c1cc(C)nn1CC.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is SABOJTJYBVXPBN-CMDGGOBGSA-O. The full InChI is InChI=1S/C45H54N12O7S/c1-6-32-39(65-28(4)48-32)43(61)50-44-49-33-21-30(41(47)59)23-36(64-16-10-13-53-25-45(26-53)11-17-63-18-12-45)38(33)54(44)14-8-9-15-56-37-31(20-29(40(46)58)22-35(37)62-5)24-57(56)52-42(60)34-19-27(3)51-55(34)7-2/h8-9,19-24H,6-7,10-18,25-26H2,1-5H3,(H5-,46,47,49,50,52,58,59,60,61)/p+1/b9-8+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 908.08 g/mol, XLogP of 4.11, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxyindazol-1-ium-1-yl]but-2-enyl]-7-[3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164738893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).