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

C16H23NO2S — CID 70848789

IUPAC(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)(O)CC1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C16H23NO2S/c1-16(2,19)12-13-7-9-17(10-8-13)15(18)6-5-14-4-3-11-20-14/h3-6,11,13,19H,7-10,12H2,1-2H3/b6-5+
InChIKeyJQNDBONNXUGSMB-AATRIKPKSA-N
MW293.43 g/mol
LogP3.16
Rot. Bonds4

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

(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 70848789) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID70848789
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)(O)CC1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C16H23NO2S/c1-16(2,19)12-13-7-9-17(10-8-13)15(18)6-5-14-4-3-11-20-14/h3-6,11,13,19H,7-10,12H2,1-2H3/b6-5+
InChIKeyJQNDBONNXUGSMB-AATRIKPKSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90493176
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 70848789) is (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CC(C)(O)CC1CCN(C(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JQNDBONNXUGSMB-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(2,19)12-13-7-9-17(10-8-13)15(18)6-5-14-4-3-11-20-14/h3-6,11,13,19H,7-10,12H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 293.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 70848789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).