5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one

C28H24BrCl2N5O4S2 — CID 18338036

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one (PubChem CID 18338036) has the molecular formula C28H24BrCl2N5O4S2 and a molecular weight of 709.48 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 18338036
• Molecular Formula: C28H24BrCl2N5O4S2
• Molecular Weight: 709.48 g/mol
• Exact Mass: 706.98
• IUPAC Name: 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one
• SMILES: CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)n21
• InChI: InChI=1S/C28H24BrCl2N5O4S2/c1-28(15-18-2-4-20(29)5-3-18)26(38)35(23-13-21(30)12-22(31)14-23)27-32-16-24(36(27)28)42(39,40)34-9-7-33(8-10-34)25(37)19-6-11-41-17-19/h2-6,11-14,16-17H,7-10,15H2,1H3
• InChIKey: YYKOUJORKBZQDW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 95.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.48
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one?

The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one (CID 18338036) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one?

The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)n21.

What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one?

The InChIKey is YYKOUJORKBZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrCl2N5O4S2/c1-28(15-18-2-4-20(29)5-3-18)26(38)35(23-13-21(30)12-22(31)14-23)27-32-16-24(36(27)28)42(39,40)34-9-7-33(8-10-34)25(37)19-6-11-41-17-19/h2-6,11-14,16-17H,7-10,15H2,1H3.

What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one?

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one has a molecular weight of 709.48 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18338036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).