4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

C28H33N5O — CID 66688323

IUPAC4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C28H33N5O/c1-4-5-8-24-17-33(26-9-6-7-20(2)21(26)3)28(34)18-32(24)27(25-16-30-19-31-25)14-22-10-12-23(15-29)13-11-22/h6-7,9-13,16,19,24,27H,4-5,8,14,17-18H2,1-3H3,(H,30,31)/t24-,27?/m0/s1
InChIKeyWARLNIYVYHCWBT-BXXZMZEQSA-N
MW455.61 g/mol
LogP5.09
Rot. Bonds8

About 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 66688323) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID66688323
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C28H33N5O/c1-4-5-8-24-17-33(26-9-6-7-20(2)21(26)3)28(34)18-32(24)27(25-16-30-19-31-25)14-22-10-12-23(15-29)13-11-22/h6-7,9-13,16,19,24,27H,4-5,8,14,17-18H2,1-3H3,(H,30,31)/t24-,27?/m0/s1
InChIKeyWARLNIYVYHCWBT-BXXZMZEQSA-N
XLogP5.09
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 66688323) is 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1.
What is the InChIKey of 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is WARLNIYVYHCWBT-BXXZMZEQSA-N. The full InChI is InChI=1S/C28H33N5O/c1-4-5-8-24-17-33(26-9-6-7-20(2)21(26)3)28(34)18-32(24)27(25-16-30-19-31-25)14-22-10-12-23(15-29)13-11-22/h6-7,9-13,16,19,24,27H,4-5,8,14,17-18H2,1-3H3,(H,30,31)/t24-,27?/m0/s1.
What are the key properties of 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 455.61 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 66688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).