(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C25H32N2O2S — CID 70683006

IUPAC(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)Sc1ccc([C@H](O)[C@@H](C)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-19(2)30-23-12-10-22(11-13-23)25(29)20(3)26-15-17-27(18-16-26)24(28)14-9-21-7-5-4-6-8-21/h4-14,19-20,25,29H,15-18H2,1-3H3/b14-9+/t20-,25-/m1/s1
InChIKeyUUHFEOMKFKXLCB-VPBAMMSTSA-N
MW424.61 g/mol
LogP4.47
Rot. Bonds7

About (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 70683006) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID70683006
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)Sc1ccc([C@H](O)[C@@H](C)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-19(2)30-23-12-10-22(11-13-23)25(29)20(3)26-15-17-27(18-16-26)24(28)14-9-21-7-5-4-6-8-21/h4-14,19-20,25,29H,15-18H2,1-3H3/b14-9+/t20-,25-/m1/s1
InChIKeyUUHFEOMKFKXLCB-VPBAMMSTSA-N
XLogP4.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 70683006) is (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is CC(C)Sc1ccc([C@H](O)[C@@H](C)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UUHFEOMKFKXLCB-VPBAMMSTSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-19(2)30-23-12-10-22(11-13-23)25(29)20(3)26-15-17-27(18-16-26)24(28)14-9-21-7-5-4-6-8-21/h4-14,19-20,25,29H,15-18H2,1-3H3/b14-9+/t20-,25-/m1/s1.
What are the key properties of (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 424.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 70683006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).