5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide

C21H24BrN3O4S — CID 68882975

About 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide

5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide (PubChem CID 68882975) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide
• PubChem CID: 68882975
• Molecular Formula: C21H24BrN3O4S
• Molecular Weight: 494.41 g/mol
• Exact Mass: 493.07
• IUPAC Name: 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C21H24BrN3O4S/c1-13(2)11-16(24-21(28)17-7-8-18(22)30-17)20(27)23-14-3-5-15(6-4-14)25-9-10-29-12-19(25)26/h3-8,13,16H,9-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: QSQQHUWNCJCJAW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide (CID 68882975) is 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide is CC(C)CC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.

What is the InChIKey of 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide?

The InChIKey is QSQQHUWNCJCJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-13(2)11-16(24-21(28)17-7-8-18(22)30-17)20(27)23-14-3-5-15(6-4-14)25-9-10-29-12-19(25)26/h3-8,13,16H,9-12H2,1-2H3,(H,23,27)(H,24,28).

What are the key properties of 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide?

5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide has a molecular weight of 494.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 68882975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).