tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate

C28H30ClN5O4 — CID 20691432

IUPACtert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)C[C@@H]1CCOc1cc(Cn2ccnc2)ccc1C#N
InChIInChI=1S/C28H30ClN5O4/c1-28(2,3)38-27(36)34-18-26(35)33(23-6-4-5-22(29)14-23)17-24(34)9-12-37-25-13-20(7-8-21(25)15-30)16-32-11-10-31-19-32/h4-8,10-11,13-14,19,24H,9,12,16-18H2,1-3H3/t24-/m0/s1
InChIKeySTZRAPOHFWMUQK-DEOSSOPVSA-N
MW536.03 g/mol
LogP4.88
Rot. Bonds7

About tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate (PubChem CID 20691432) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate
PubChem CID20691432
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Nametert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)C[C@@H]1CCOc1cc(Cn2ccnc2)ccc1C#N
InChIInChI=1S/C28H30ClN5O4/c1-28(2,3)38-27(36)34-18-26(35)33(23-6-4-5-22(29)14-23)17-24(34)9-12-37-25-13-20(7-8-21(25)15-30)16-32-11-10-31-19-32/h4-8,10-11,13-14,19,24H,9,12,16-18H2,1-3H3/t24-/m0/s1
InChIKeySTZRAPOHFWMUQK-DEOSSOPVSA-N
XLogP4.88
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate
CID 20691433
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 20691431
tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
CID 57007246
tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
CID 67588985
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
CID 70246972
4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile
CID 54491943
4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
CID 11613723
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10280112
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride
CID 70122052
2-(4-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10143267

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate (CID 20691432) is tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)C[C@@H]1CCOc1cc(Cn2ccnc2)ccc1C#N.
What is the InChIKey of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate?
The InChIKey is STZRAPOHFWMUQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-28(2,3)38-27(36)34-18-26(35)33(23-6-4-5-22(29)14-23)17-24(34)9-12-37-25-13-20(7-8-21(25)15-30)16-32-11-10-31-19-32/h4-8,10-11,13-14,19,24H,9,12,16-18H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 20691432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).