[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate

C21H21ClN4O4 — CID 134145487

IUPAC[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H21ClN4O4/c22-17-5-3-16(4-6-17)19(14-24-8-7-23-15-24)30-21(28)26-11-9-25(10-12-26)20(27)18-2-1-13-29-18/h1-8,13,15,19H,9-12,14H2/t19-/m1/s1
InChIKeyUTLIWAZSOYEKIX-LJQANCHMSA-N
MW428.88 g/mol
LogP3.47
Rot. Bonds5

About [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate

[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate (PubChem CID 134145487) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate
PubChem CID134145487
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H21ClN4O4/c22-17-5-3-16(4-6-17)19(14-24-8-7-23-15-24)30-21(28)26-11-9-25(10-12-26)20(27)18-2-1-13-29-18/h1-8,13,15,19H,9-12,14H2/t19-/m1/s1
InChIKeyUTLIWAZSOYEKIX-LJQANCHMSA-N
XLogP3.47
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate (CID 134145487) is [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate is O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is UTLIWAZSOYEKIX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c22-17-5-3-16(4-6-17)19(14-24-8-7-23-15-24)30-21(28)26-11-9-25(10-12-26)20(27)18-2-1-13-29-18/h1-8,13,15,19H,9-12,14H2/t19-/m1/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate?
[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 428.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-(furan-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 134145487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).