5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C35H31Cl2N5O3S — CID 59305492

About 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 59305492) has the molecular formula C35H31Cl2N5O3S and a molecular weight of 672.64 g/mol. Its IUPAC name is 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 59305492
• Molecular Formula: C35H31Cl2N5O3S
• Molecular Weight: 672.64 g/mol
• Exact Mass: 671.15
• IUPAC Name: 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2ccc(-n3cc(-c4ccc(Cl)cc4Cl)nc3Cc3ccc(-c4ccc(N5CCCCC5)cc4)cc3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C35H31Cl2N5O3S/c36-27-10-17-31(32(37)21-27)33-22-41(29-13-15-30(16-14-29)42-23-35(43)39-46(42,44)45)34(38-33)20-24-4-6-25(7-5-24)26-8-11-28(12-9-26)40-18-2-1-3-19-40/h4-17,21-22H,1-3,18-20,23H2,(H,39,43)
• InChIKey: CGDJDYJUPZIGEI-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 59305492) is 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(-n3cc(-c4ccc(Cl)cc4Cl)nc3Cc3ccc(-c4ccc(N5CCCCC5)cc4)cc3)cc2)S(=O)(=O)N1.

What is the InChIKey of 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is CGDJDYJUPZIGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O3S/c36-27-10-17-31(32(37)21-27)33-22-41(29-13-15-30(16-14-29)42-23-35(43)39-46(42,44)45)34(38-33)20-24-4-6-25(7-5-24)26-8-11-28(12-9-26)40-18-2-1-3-19-40/h4-17,21-22H,1-3,18-20,23H2,(H,39,43).

What are the key properties of 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 672.64 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-piperidin-1-ylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 59305492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).