N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C23H22BrN3O4S2 — CID 176658378

About N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 176658378) has the molecular formula C23H22BrN3O4S2 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 176658378
• Molecular Formula: C23H22BrN3O4S2
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.02
• IUPAC Name: N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C(=O)CBr)cc2)s1
• InChI: InChI=1S/C23H22BrN3O4S2/c1-14-22(32-23(25-14)26-15(2)28)18-7-10-20-17(12-18)4-3-11-27(20)33(30,31)19-8-5-16(6-9-19)21(29)13-24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,26,28)
• InChIKey: AYYIPULNSUZAKO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 176658378) is N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C(=O)CBr)cc2)s1.

What is the InChIKey of N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is AYYIPULNSUZAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S2/c1-14-22(32-23(25-14)26-15(2)28)18-7-10-20-17(12-18)4-3-11-27(20)33(30,31)19-8-5-16(6-9-19)21(29)13-24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,26,28).

What are the key properties of N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 548.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 176658378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).