1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

C18H19NO2S — CID 110880467

IUPAC1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2)s1)N1CCCC(O)C1
InChIInChI=1S/C18H19NO2S/c20-15-7-4-12-19(13-15)18(21)11-9-16-8-10-17(22-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,20H,4,7,12-13H2
InChIKeyNCQSRMQNDZYNPH-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.41
Rot. Bonds3

About 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (PubChem CID 110880467) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
PubChem CID110880467
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2)s1)N1CCCC(O)C1
InChIInChI=1S/C18H19NO2S/c20-15-7-4-12-19(13-15)18(21)11-9-16-8-10-17(22-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,20H,4,7,12-13H2
InChIKeyNCQSRMQNDZYNPH-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.41
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

3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 78846065
(E)-1-morpholin-4-yl-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 17432981
N-phenyl-1-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 26462653
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
[(3S)-3-hydroxypiperidin-1-yl]-(5-phenylthiophen-3-yl)methanone
CID 58110219
(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 93040592

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (CID 110880467) is 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccccc2)s1)N1CCCC(O)C1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is NCQSRMQNDZYNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c20-15-7-4-12-19(13-15)18(21)11-9-16-8-10-17(22-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,20H,4,7,12-13H2.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 313.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 110880467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).