3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one

C20H23NOS — CID 74652739

IUPAC3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc(C=C(C(=O)N2CCCC(C)C2)c2cccs2)c1
InChIInChI=1S/C20H23NOS/c1-15-6-3-8-17(12-15)13-18(19-9-5-11-23-19)20(22)21-10-4-7-16(2)14-21/h3,5-6,8-9,11-13,16H,4,7,10,14H2,1-2H3
InChIKeyDMWBNIKJSBSASB-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.86
Rot. Bonds3

About 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one

3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one (PubChem CID 74652739) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
PubChem CID74652739
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc(C=C(C(=O)N2CCCC(C)C2)c2cccs2)c1
InChIInChI=1S/C20H23NOS/c1-15-6-3-8-17(12-15)13-18(19-9-5-11-23-19)20(22)21-10-4-7-16(2)14-21/h3,5-6,8-9,11-13,16H,4,7,10,14H2,1-2H3
InChIKeyDMWBNIKJSBSASB-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660763
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632833
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819801
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
3-methyl-N-phenyl-N-(thiophene-2-carbonyl)piperidine-1-carboxamide
CID 11142038
4-[(Z)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoyl]morpholine-2-carboxamide
CID 60607123
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971018
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971125
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660823
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one (CID 74652739) is 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one is Cc1cccc(C=C(C(=O)N2CCCC(C)C2)c2cccs2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DMWBNIKJSBSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-15-6-3-8-17(12-15)13-18(19-9-5-11-23-19)20(22)21-10-4-7-16(2)14-21/h3,5-6,8-9,11-13,16H,4,7,10,14H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one?
3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one has a molecular weight of 325.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 74652739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).