4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C25H26ClN5O3S — CID 67643902

IUPAC4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCS(=O)(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H26ClN5O3S/c1-35(33,34)10-9-23-16-29(15-21-3-2-4-22(26)11-21)25(32)31(23)17-24-13-28-18-30(24)14-20-7-5-19(12-27)6-8-20/h2-8,11,13,18,23H,9-10,14-17H2,1H3/t23-/m0/s1
InChIKeyQICLGSIILFBDBS-QHCPKHFHSA-N
MW512.04 g/mol
LogP3.70
Rot. Bonds9

About 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 67643902) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID67643902
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCS(=O)(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H26ClN5O3S/c1-35(33,34)10-9-23-16-29(15-21-3-2-4-22(26)11-21)25(32)31(23)17-24-13-28-18-30(24)14-20-7-5-19(12-27)6-8-20/h2-8,11,13,18,23H,9-10,14-17H2,1H3/t23-/m0/s1
InChIKeyQICLGSIILFBDBS-QHCPKHFHSA-N
XLogP3.70
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70199112
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 85302037
4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile
CID 11598928
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048984
4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 70196638
4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958667
4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70196642
4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
CID 11613723
tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate
CID 10918896
4-[[5-[[methyl-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 75298627

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 67643902) is 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CS(=O)(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is QICLGSIILFBDBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-35(33,34)10-9-23-16-29(15-21-3-2-4-22(26)11-21)25(32)31(23)17-24-13-28-18-30(24)14-20-7-5-19(12-27)6-8-20/h2-8,11,13,18,23H,9-10,14-17H2,1H3/t23-/m0/s1.
What are the key properties of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 512.04 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).