[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone

C37H46Cl2N4O4S — CID 70947898

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone (PubChem CID 70947898) has the molecular formula C37H46Cl2N4O4S and a molecular weight of 713.77 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone
• PubChem CID: 70947898
• Molecular Formula: C37H46Cl2N4O4S
• Molecular Weight: 713.77 g/mol
• Exact Mass: 712.26
• IUPAC Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone
• SMILES: CCOc1cc(C(C)(C)O)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)=O)CC1
• InChI: InChI=1S/C37H46Cl2N4O4S/c1-7-47-32-25-28(35(2,3)45)13-18-31(32)33-40-36(4,26-9-14-29(38)15-10-26)37(5,27-11-16-30(39)17-12-27)43(33)34(44)42-22-20-41(21-23-42)19-8-24-48(6)46/h9-18,25,45H,7-8,19-24H2,1-6H3/t36-,37+,48?/m0/s1
• InChIKey: BRGKVZWJMSNTIV-IIOGUZJOSA-N
• XLogP: 7.02
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.77
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone (CID 70947898) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone is CCOc1cc(C(C)(C)O)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)=O)CC1.

What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone?

The InChIKey is BRGKVZWJMSNTIV-IIOGUZJOSA-N. The full InChI is InChI=1S/C37H46Cl2N4O4S/c1-7-47-32-25-28(35(2,3)45)13-18-31(32)33-40-36(4,26-9-14-29(38)15-10-26)37(5,27-11-16-30(39)17-12-27)43(33)34(44)42-22-20-41(21-23-42)19-8-24-48(6)46/h9-18,25,45H,7-8,19-24H2,1-6H3/t36-,37+,48?/m0/s1.

What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone?

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone has a molecular weight of 713.77 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70947898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).