1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

C26H34N2O4S — CID 69405819

IUPAC1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4ccsc4)CC3)CC2)cc1
InChIInChI=1S/C26H34N2O4S/c1-32-23-5-3-21(4-6-23)22-8-13-27(14-9-22)18-24(29)26(31)11-15-28(16-12-26)25(30)7-2-20-10-17-33-19-20/h2-7,10,17,19,22,24,29,31H,8-9,11-16,18H2,1H3
InChIKeyGJKJWDGVSMDTRC-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 69405819) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID69405819
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4ccsc4)CC3)CC2)cc1
InChIInChI=1S/C26H34N2O4S/c1-32-23-5-3-21(4-6-23)22-8-13-27(14-9-22)18-24(29)26(31)11-15-28(16-12-26)25(30)7-2-20-10-17-33-19-20/h2-7,10,17,19,22,24,29,31H,8-9,11-16,18H2,1H3
InChIKeyGJKJWDGVSMDTRC-UHFFFAOYSA-N
XLogP3.36
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69416458
1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 69407253
3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 69416898
3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 69450143
(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 58950843
1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69414934
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
(E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 143576585
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
2-[4-(4-methoxyphenyl)piperidin-1-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 143576498
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 69405819) is 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is COc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4ccsc4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is GJKJWDGVSMDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-32-23-5-3-21(4-6-23)22-8-13-27(14-9-22)18-24(29)26(31)11-15-28(16-12-26)25(30)7-2-20-10-17-33-19-20/h2-7,10,17,19,22,24,29,31H,8-9,11-16,18H2,1H3.
What are the key properties of 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 470.64 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 69405819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).