N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C23H28N4O2S — CID 55591757

IUPACN-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(C3CCCC3)CC2)cs1
InChIInChI=1S/C23H28N4O2S/c1-18(28)27(21-9-3-2-4-10-21)23-24-19(17-30-23)11-12-22(29)26-15-13-25(14-16-26)20-7-5-6-8-20/h2-4,9-12,17,20H,5-8,13-16H2,1H3/b12-11+
InChIKeyPPGMJJOSXUCADX-VAWYXSNFSA-N
MW424.57 g/mol
LogP3.93
Rot. Bonds5

About N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 55591757) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID55591757
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(C3CCCC3)CC2)cs1
InChIInChI=1S/C23H28N4O2S/c1-18(28)27(21-9-3-2-4-10-21)23-24-19(17-30-23)11-12-22(29)26-15-13-25(14-16-26)20-7-5-6-8-20/h2-4,9-12,17,20H,5-8,13-16H2,1H3/b12-11+
InChIKeyPPGMJJOSXUCADX-VAWYXSNFSA-N
XLogP3.93
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
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N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55803905
N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 31834339
N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
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(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-piperidin-1-ylprop-2-enamide
CID 9271884
N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4875753
N-[4-[(E)-3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24504476
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide
CID 41295095
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 55591757) is N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(C3CCCC3)CC2)cs1.
What is the InChIKey of N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is PPGMJJOSXUCADX-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-18(28)27(21-9-3-2-4-10-21)23-24-19(17-30-23)11-12-22(29)26-15-13-25(14-16-26)20-7-5-6-8-20/h2-4,9-12,17,20H,5-8,13-16H2,1H3/b12-11+.
What are the key properties of N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 424.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 55591757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).