N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

C28H34N6O5S — CID 143094225

About N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 143094225) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 143094225
• Molecular Formula: C28H34N6O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.23
• IUPAC Name: N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)CN5CCOCC5)ccc4n3CCC(C)(C)O)s2)o1
• InChI: InChI=1S/C28H34N6O5S/c1-18-29-16-22(39-18)23-7-8-24(40-23)26(36)31-27-30-20-15-19(5-6-21(20)34(27)10-9-28(2,3)37)32(4)25(35)17-33-11-13-38-14-12-33/h5-8,15-16,37H,9-14,17H2,1-4H3,(H,30,31,36)
• InChIKey: RDYKDMYNUANYNG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 125.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 143094225) is N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)CN5CCOCC5)ccc4n3CCC(C)(C)O)s2)o1.

What is the InChIKey of N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is RDYKDMYNUANYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-18-29-16-22(39-18)23-7-8-24(40-23)26(36)31-27-30-20-15-19(5-6-21(20)34(27)10-9-28(2,3)37)32(4)25(35)17-33-11-13-38-14-12-33/h5-8,15-16,37H,9-14,17H2,1-4H3,(H,30,31,36).

What are the key properties of N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 143094225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).