(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

C23H23N3O2S — CID 41229665

IUPAC(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc(CC(=O)NCCCc2ccccc2)cs1
InChIInChI=1S/C23H23N3O2S/c27-21(14-13-19-10-5-2-6-11-19)26-23-25-20(17-29-23)16-22(28)24-15-7-12-18-8-3-1-4-9-18/h1-6,8-11,13-14,17H,7,12,15-16H2,(H,24,28)(H,25,26,27)/b14-13+
InChIKeyGDDLTGPOPUQLHL-BUHFOSPRSA-N
MW405.52 g/mol
LogP4.09
Rot. Bonds9

About (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 41229665) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID41229665
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc(CC(=O)NCCCc2ccccc2)cs1
InChIInChI=1S/C23H23N3O2S/c27-21(14-13-19-10-5-2-6-11-19)26-23-25-20(17-29-23)16-22(28)24-15-7-12-18-8-3-1-4-9-18/h1-6,8-11,13-14,17H,7,12,15-16H2,(H,24,28)(H,25,26,27)/b14-13+
InChIKeyGDDLTGPOPUQLHL-BUHFOSPRSA-N
XLogP4.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962236
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820654
2-oxo-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]-1H-pyridine-3-carboxamide
CID 16881515
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 18567492
3-phenyl-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509950
N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962223

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 41229665) is (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)NCCCc2ccccc2)cs1.
What is the InChIKey of (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is GDDLTGPOPUQLHL-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-21(14-13-19-10-5-2-6-11-19)26-23-25-20(17-29-23)16-22(28)24-15-7-12-18-8-3-1-4-9-18/h1-6,8-11,13-14,17H,7,12,15-16H2,(H,24,28)(H,25,26,27)/b14-13+.
What are the key properties of (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 41229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).