N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide

C28H31N5O4S — CID 155903296

About N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide

N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide (PubChem CID 155903296) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide
• PubChem CID: 155903296
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5CCNC(=O)C5)s4)nc4cc(CO)ccc43)C2)C1
• InChI: InChI=1S/C28H31N5O4S/c1-2-25(36)32-10-8-28(16-32)13-19(14-28)33-21-4-3-17(15-34)11-20(21)30-27(33)31-26(37)23-6-5-22(38-23)18-7-9-29-24(35)12-18/h2-6,11,18-19,34H,1,7-10,12-16H2,(H,29,35)(H,30,31,37)
• InChIKey: IHSOMXGQBKTVCM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide (CID 155903296) is N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5CCNC(=O)C5)s4)nc4cc(CO)ccc43)C2)C1.

What is the InChIKey of N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide?

The InChIKey is IHSOMXGQBKTVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-2-25(36)32-10-8-28(16-32)13-19(14-28)33-21-4-3-17(15-34)11-20(21)30-27(33)31-26(37)23-6-5-22(38-23)18-7-9-29-24(35)12-18/h2-6,11,18-19,34H,1,7-10,12-16H2,(H,29,35)(H,30,31,37).

What are the key properties of N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide?

N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 155903296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).