N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide

C26H25N5O2S — CID 159296169

About N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide (PubChem CID 159296169) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
• PubChem CID: 159296169
• Molecular Formula: C26H25N5O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C26H25N5O2S/c1-2-23(32)30-12-10-26(16-30)13-18(14-26)31-20-6-4-3-5-19(20)28-25(31)29-24(33)22-8-7-21(34-22)17-9-11-27-15-17/h2-9,11,15,18,27H,1,10,12-14,16H2,(H,28,29,33)
• InChIKey: GTKHRJHOFMTSPX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide (CID 159296169) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c5)s4)nc4ccccc43)C2)C1.

What is the InChIKey of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?

The InChIKey is GTKHRJHOFMTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-2-23(32)30-12-10-26(16-30)13-18(14-26)31-20-6-4-3-5-19(20)28-25(31)29-24(33)22-8-7-21(34-22)17-9-11-27-15-17/h2-9,11,15,18,27H,1,10,12-14,16H2,(H,28,29,33).

What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 159296169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).