(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide

C20H24N2O3S — CID 131913002

IUPAC(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(CO)cs1)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C20H24N2O3S/c23-13-16-11-19(26-14-16)4-5-20(25)21-17-6-8-22(9-7-17)12-15-2-1-3-18(24)10-15/h1-5,10-11,14,17,23-24H,6-9,12-13H2,(H,21,25)/b5-4+
InChIKeyROOKCGSXYOPKFO-SNAWJCMRSA-N
MW372.49 g/mol
LogP2.74
Rot. Bonds6

About (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide

(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 131913002) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
PubChem CID131913002
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(CO)cs1)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C20H24N2O3S/c23-13-16-11-19(26-14-16)4-5-20(25)21-17-6-8-22(9-7-17)12-15-2-1-3-18(24)10-15/h1-5,10-11,14,17,23-24H,6-9,12-13H2,(H,21,25)/b5-4+
InChIKeyROOKCGSXYOPKFO-SNAWJCMRSA-N
XLogP2.74
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
CID 171139963
(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55963725
1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea
CID 72848273
(1S,3R,4R)-3-amino-4-hydroxy-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 155502884
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
CID 131897969
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
(E)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-thiophen-2-ylprop-2-enamide
CID 51090453
1-(4-hydroxycyclohexyl)-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]urea
CID 110892524
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide
CID 166612408
N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-1,6-dimethyl-4-oxopyridine-2-carboxamide
CID 118772051

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide (CID 131913002) is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide is O=C(/C=C/c1cc(CO)cs1)NC1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is ROOKCGSXYOPKFO-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-13-16-11-19(26-14-16)4-5-20(25)21-17-6-8-22(9-7-17)12-15-2-1-3-18(24)10-15/h1-5,10-11,14,17,23-24H,6-9,12-13H2,(H,21,25)/b5-4+.
What are the key properties of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 372.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 131913002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).