1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one

C29H28ClN3O5S — CID 158045401

IUPAC1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one
SMILESCOc1ccccc1C1=NC(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCCC(=O)C1
InChIInChI=1S/C29H28ClN3O5S/c1-38-25-8-4-3-7-24(25)28-31-26(19-11-15-23(16-12-19)39(2,36)37)27(20-9-13-21(30)14-10-20)33(28)29(35)32-17-5-6-22(34)18-32/h3-4,7-16,26-27H,5-6,17-18H2,1-2H3
InChIKeyFIVQFTYXICEZMP-UHFFFAOYSA-N
MW566.08 g/mol
LogP5.08
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one

1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one (PubChem CID 158045401) has the molecular formula C29H28ClN3O5S and a molecular weight of 566.08 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one
PubChem CID158045401
Molecular FormulaC29H28ClN3O5S
Molecular Weight566.08 g/mol
Exact Mass565.14
IUPAC Name1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one
SMILESCOc1ccccc1C1=NC(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCCC(=O)C1
InChIInChI=1S/C29H28ClN3O5S/c1-38-25-8-4-3-7-24(25)28-31-26(19-11-15-23(16-12-19)39(2,36)37)27(20-9-13-21(30)14-10-20)33(28)29(35)32-17-5-6-22(34)18-32/h3-4,7-16,26-27H,5-6,17-18H2,1-2H3
InChIKeyFIVQFTYXICEZMP-UHFFFAOYSA-N
XLogP5.08
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one (CID 158045401) is 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one is COc1ccccc1C1=NC(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCCC(=O)C1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?
The InChIKey is FIVQFTYXICEZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S/c1-38-25-8-4-3-7-24(25)28-31-26(19-11-15-23(16-12-19)39(2,36)37)27(20-9-13-21(30)14-10-20)33(28)29(35)32-17-5-6-22(34)18-32/h3-4,7-16,26-27H,5-6,17-18H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?
1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one has a molecular weight of 566.08 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-(2-methoxyphenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one is sourced from PubChem (CID 158045401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).