(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one

C28H33N5O — CID 177106029

IUPAC(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cccc(C)c3C)C[C@@H]2CCCC)cc1
InChIInChI=1S/C28H33N5O/c1-5-6-9-25-18-33(27-10-7-8-21(2)22(27)3)28(34)19-31(25)17-26-15-30-20-32(26)16-23-11-13-24(29-4)14-12-23/h7-8,10-15,20,25H,5-6,9,16-19H2,1-3H3/t25-/m0/s1
InChIKeyPNFKECNFUFYZSO-VWLOTQADSA-N
MW455.61 g/mol
LogP5.51
Rot. Bonds8

About (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one

(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one (PubChem CID 177106029) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
PubChem CID177106029
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cccc(C)c3C)C[C@@H]2CCCC)cc1
InChIInChI=1S/C28H33N5O/c1-5-6-9-25-18-33(27-10-7-8-21(2)22(27)3)28(34)19-31(25)17-26-15-30-20-32(26)16-23-11-13-24(29-4)14-12-23/h7-8,10-15,20,25H,5-6,9,16-19H2,1-3H3/t25-/m0/s1
InChIKeyPNFKECNFUFYZSO-VWLOTQADSA-N
XLogP5.51
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 66688387
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
CID 59914399
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 167312183
4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142628007
4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 70196638
4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 66688323
4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70196642
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one
CID 159312438
1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one
CID 67613050
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
1-benzyl-5-butylimidazole
CID 10059100

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one (CID 177106029) is (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one is [C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cccc(C)c3C)C[C@@H]2CCCC)cc1.
What is the InChIKey of (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
The InChIKey is PNFKECNFUFYZSO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N5O/c1-5-6-9-25-18-33(27-10-7-8-21(2)22(27)3)28(34)19-31(25)17-26-15-30-20-32(26)16-23-11-13-24(29-4)14-12-23/h7-8,10-15,20,25H,5-6,9,16-19H2,1-3H3/t25-/m0/s1.
What are the key properties of (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one has a molecular weight of 455.61 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 177106029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).