2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

C29H43NO2SSi — CID 19707423

IUPAC2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)N1CCC(Sc2ccccc2)CC1
InChIInChI=1S/C29H43NO2SSi/c1-21(2)34(22(3)4,23(5)6)32-26-15-13-25(14-16-26)29(31)24(7)30-19-17-28(18-20-30)33-27-11-9-8-10-12-27/h8-16,21-24,28H,17-20H2,1-7H3
InChIKeyQFQRSTYAHBSNPK-UHFFFAOYSA-N
MW497.82 g/mol
LogP8.07
Rot. Bonds10

About 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (PubChem CID 19707423) has the molecular formula C29H43NO2SSi and a molecular weight of 497.82 g/mol. Its IUPAC name is 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
PubChem CID19707423
Molecular FormulaC29H43NO2SSi
Molecular Weight497.82 g/mol
Exact Mass497.28
IUPAC Name2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)N1CCC(Sc2ccccc2)CC1
InChIInChI=1S/C29H43NO2SSi/c1-21(2)34(22(3)4,23(5)6)32-26-15-13-25(14-16-26)29(31)24(7)30-19-17-28(18-20-30)33-27-11-9-8-10-12-27/h8-16,21-24,28H,17-20H2,1-7H3
InChIKeyQFQRSTYAHBSNPK-UHFFFAOYSA-N
XLogP8.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.82
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The IUPAC name of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (CID 19707423) is 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.
What is the SMILES notation for 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The canonical SMILES for 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is CC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)N1CCC(Sc2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The InChIKey is QFQRSTYAHBSNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2SSi/c1-21(2)34(22(3)4,23(5)6)32-26-15-13-25(14-16-26)29(31)24(7)30-19-17-28(18-20-30)33-27-11-9-8-10-12-27/h8-16,21-24,28H,17-20H2,1-7H3.
What are the key properties of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one has a molecular weight of 497.82 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is sourced from PubChem (CID 19707423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).