(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

C25H25NOS — CID 19560916

IUPAC(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cc2ccccc2)s1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H25NOS/c27-25(21-9-11-22(12-10-21)26-17-5-2-6-18-26)16-15-23-13-14-24(28-23)19-20-7-3-1-4-8-20/h1,3-4,7-16H,2,5-6,17-19H2/b16-15+
InChIKeyOGCRWAGITVRKTM-FOCLMDBBSA-N
MW387.55 g/mol
LogP6.23
Rot. Bonds6

About (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 19560916) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID19560916
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cc2ccccc2)s1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H25NOS/c27-25(21-9-11-22(12-10-21)26-17-5-2-6-18-26)16-15-23-13-14-24(28-23)19-20-7-3-1-4-8-20/h1,3-4,7-16H,2,5-6,17-19H2/b16-15+
InChIKeyOGCRWAGITVRKTM-FOCLMDBBSA-N
XLogP6.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543323
(E)-3-(2-phenylpyrimidin-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 55838600
(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one
CID 175257552
(E)-3-(2-fluorophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560783
(2E,4Z)-4-chloro-5-phenyl-1-(4-piperidin-1-ylphenyl)penta-2,4-dien-1-one
CID 19560944
(E)-1-(4-piperidin-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19560920
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560834

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 19560916) is (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cc2ccccc2)s1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is OGCRWAGITVRKTM-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H25NOS/c27-25(21-9-11-22(12-10-21)26-17-5-2-6-18-26)16-15-23-13-14-24(28-23)19-20-7-3-1-4-8-20/h1,3-4,7-16H,2,5-6,17-19H2/b16-15+.
What are the key properties of (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 387.55 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).