1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

C22H28N2O2S — CID 171139695

IUPAC1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCCCN2C(=O)C=Cc2cc(CO)cs2)cc1
InChIInChI=1S/C22H28N2O2S/c1-23(2)14-17-6-8-19(9-7-17)21-5-3-4-12-24(21)22(26)11-10-20-13-18(15-25)16-27-20/h6-11,13,16,21,25H,3-5,12,14-15H2,1-2H3
InChIKeyCLGMAUWYAYCRKG-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.07
Rot. Bonds6

About 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 171139695) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID171139695
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCCCN2C(=O)C=Cc2cc(CO)cs2)cc1
InChIInChI=1S/C22H28N2O2S/c1-23(2)14-17-6-8-19(9-7-17)21-5-3-4-12-24(21)22(26)11-10-20-13-18(15-25)16-27-20/h6-11,13,16,21,25H,3-5,12,14-15H2,1-2H3
InChIKeyCLGMAUWYAYCRKG-UHFFFAOYSA-N
XLogP4.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
CID 171139352
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70761404
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70709336
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 95724830
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 126436777
4-[2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 70719498
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139357
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 56758889
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 70774951

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (CID 171139695) is 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is CN(C)Cc1ccc(C2CCCCN2C(=O)C=Cc2cc(CO)cs2)cc1.
What is the InChIKey of 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is CLGMAUWYAYCRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-23(2)14-17-6-8-19(9-7-17)21-5-3-4-12-24(21)22(26)11-10-20-13-18(15-25)16-27-20/h6-11,13,16,21,25H,3-5,12,14-15H2,1-2H3.
What are the key properties of 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 384.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171139695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).