5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one

C28H28N4O4S — CID 66829895

IUPAC5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one
SMILESCS(=O)(=O)c1cccc(-n2c(-c3ccccc3)c(C(=O)N3CCNCC3Cc3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C28H28N4O4S/c1-37(35,36)24-14-8-13-22(18-24)32-26(21-11-6-3-7-12-21)25(30-28(32)34)27(33)31-16-15-29-19-23(31)17-20-9-4-2-5-10-20/h2-14,18,23,29H,15-17,19H2,1H3,(H,30,34)
InChIKeyFQJFXPRESNFTPQ-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.89
Rot. Bonds6

About 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one

5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one (PubChem CID 66829895) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one.

Molecular Properties

Compound Name5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one
PubChem CID66829895
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one
SMILESCS(=O)(=O)c1cccc(-n2c(-c3ccccc3)c(C(=O)N3CCNCC3Cc3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C28H28N4O4S/c1-37(35,36)24-14-8-13-22(18-24)32-26(21-11-6-3-7-12-21)25(30-28(32)34)27(33)31-16-15-29-19-23(31)17-20-9-4-2-5-10-20/h2-14,18,23,29H,15-17,19H2,1H3,(H,30,34)
InChIKeyFQJFXPRESNFTPQ-UHFFFAOYSA-N
XLogP2.89
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide
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[(2S)-2-benzylpiperazin-1-yl]-naphthalen-1-ylmethanone
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(2S)-2-benzylpiperazine-1-carboxylic acid
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(2-benzylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one?
The IUPAC name of 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one (CID 66829895) is 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one.
What is the SMILES notation for 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one?
The canonical SMILES for 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one is CS(=O)(=O)c1cccc(-n2c(-c3ccccc3)c(C(=O)N3CCNCC3Cc3ccccc3)[nH]c2=O)c1.
What is the InChIKey of 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one?
The InChIKey is FQJFXPRESNFTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-37(35,36)24-14-8-13-22(18-24)32-26(21-11-6-3-7-12-21)25(30-28(32)34)27(33)31-16-15-29-19-23(31)17-20-9-4-2-5-10-20/h2-14,18,23,29H,15-17,19H2,1H3,(H,30,34).
What are the key properties of 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one?
5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one has a molecular weight of 516.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylpiperazine-1-carbonyl)-3-(3-methylsulfonylphenyl)-4-phenyl-1H-imidazol-2-one is sourced from PubChem (CID 66829895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).