(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide

C27H26N4O3S — CID 46539697

IUPAC(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)NC1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C27H26N4O3S/c32-25(28-23-10-13-30(14-11-23)27(33)22-12-15-34-19-22)9-8-21-18-31(17-20-5-2-1-3-6-20)29-26(21)24-7-4-16-35-24/h1-9,12,15-16,18-19,23H,10-11,13-14,17H2,(H,28,32)/b9-8+
InChIKeyLPGRTQCTBPERDV-CMDGGOBGSA-N
MW486.60 g/mol
LogP4.69
Rot. Bonds7

About (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide (PubChem CID 46539697) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
PubChem CID46539697
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)NC1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C27H26N4O3S/c32-25(28-23-10-13-30(14-11-23)27(33)22-12-15-34-19-22)9-8-21-18-31(17-20-5-2-1-3-6-20)29-26(21)24-7-4-16-35-24/h1-9,12,15-16,18-19,23H,10-11,13-14,17H2,(H,28,32)/b9-8+
InChIKeyLPGRTQCTBPERDV-CMDGGOBGSA-N
XLogP4.69
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide
CID 55966851
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972978
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
N-[1-(furan-3-carbonyl)piperidin-4-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 38215351
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
CID 51531787
5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 75535880
(E)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38210639
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 42983867
1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17449182
(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75384214

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide (CID 46539697) is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)NC1CCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is LPGRTQCTBPERDV-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H26N4O3S/c32-25(28-23-10-13-30(14-11-23)27(33)22-12-15-34-19-22)9-8-21-18-31(17-20-5-2-1-3-6-20)29-26(21)24-7-4-16-35-24/h1-9,12,15-16,18-19,23H,10-11,13-14,17H2,(H,28,32)/b9-8+.
What are the key properties of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide?
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 486.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 46539697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).