N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide

C28H26N6O3S — CID 134277778

About N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide

N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide (PubChem CID 134277778) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide
• PubChem CID: 134277778
• Molecular Formula: C28H26N6O3S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(NC(=O)c5cccnc5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C28H26N6O3S/c1-2-24(35)33-13-11-28(17-33)14-19(15-28)34-21-8-4-3-7-20(21)30-27(34)32-26(37)22-9-10-23(38-22)31-25(36)18-6-5-12-29-16-18/h2-10,12,16,19H,1,11,13-15,17H2,(H,31,36)(H,30,32,37)
• InChIKey: CZSSHLOWZFKWML-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide (CID 134277778) is N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(NC(=O)c5cccnc5)s4)nc4ccccc43)C2)C1.

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

The InChIKey is CZSSHLOWZFKWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-2-24(35)33-13-11-28(17-33)14-19(15-28)34-21-8-4-3-7-20(21)30-27(34)32-26(37)22-9-10-23(38-22)31-25(36)18-6-5-12-29-16-18/h2-10,12,16,19H,1,11,13-15,17H2,(H,31,36)(H,30,32,37).

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

N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134277778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).