3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide

C23H30N2O2S — CID 171139593

IUPAC3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide
SMILESCc1ccccc1C(CNC(=O)C=Cc1cc(CO)cs1)N1CCC(C)CC1
InChIInChI=1S/C23H30N2O2S/c1-17-9-11-25(12-10-17)22(21-6-4-3-5-18(21)2)14-24-23(27)8-7-20-13-19(15-26)16-28-20/h3-8,13,16-17,22,26H,9-12,14-15H2,1-2H3,(H,24,27)
InChIKeyDBHUWAFKDKXOHN-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.15
Rot. Bonds7

About 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide

3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide (PubChem CID 171139593) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide
PubChem CID171139593
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide
SMILESCc1ccccc1C(CNC(=O)C=Cc1cc(CO)cs1)N1CCC(C)CC1
InChIInChI=1S/C23H30N2O2S/c1-17-9-11-25(12-10-17)22(21-6-4-3-5-18(21)2)14-24-23(27)8-7-20-13-19(15-26)16-28-20/h3-8,13,16-17,22,26H,9-12,14-15H2,1-2H3,(H,24,27)
InChIKeyDBHUWAFKDKXOHN-UHFFFAOYSA-N
XLogP4.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 97445309
(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
CID 131897969
(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 51656542
1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea
CID 125438725
3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzamide
CID 112504560
(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55522169
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 131913002
2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 75865101
2-(4-methylazepan-1-yl)-2-(2-methylphenyl)ethanamine
CID 63622557
1-(3-hydroxypropyl)-3-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]urea
CID 110902742
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
2-amino-2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 119860442

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide (CID 171139593) is 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide is Cc1ccccc1C(CNC(=O)C=Cc1cc(CO)cs1)N1CCC(C)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide?
The InChIKey is DBHUWAFKDKXOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-17-9-11-25(12-10-17)22(21-6-4-3-5-18(21)2)14-24-23(27)8-7-20-13-19(15-26)16-28-20/h3-8,13,16-17,22,26H,9-12,14-15H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide?
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide has a molecular weight of 398.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 171139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).