(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide

C23H23N3O2S — CID 9427302

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC[C@H](C)c2ccccc2)cs1
InChIInChI=1S/C23H23N3O2S/c1-17(19-9-5-3-6-10-19)15-24-22(28)14-13-20-16-29-23(25-20)26(18(2)27)21-11-7-4-8-12-21/h3-14,16-17H,15H2,1-2H3,(H,24,28)/b14-13+/t17-/m0/s1
InChIKeyFPVSCYSABWFMRJ-CLVCIHKQSA-N
MW405.52 g/mol
LogP4.76
Rot. Bonds7

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide (PubChem CID 9427302) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
PubChem CID9427302
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC[C@H](C)c2ccccc2)cs1
InChIInChI=1S/C23H23N3O2S/c1-17(19-9-5-3-6-10-19)15-24-22(28)14-13-20-16-29-23(25-20)26(18(2)27)21-11-7-4-8-12-21/h3-14,16-17H,15H2,1-2H3,(H,24,28)/b14-13+/t17-/m0/s1
InChIKeyFPVSCYSABWFMRJ-CLVCIHKQSA-N
XLogP4.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
CID 29204736
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 74713885
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 55878749
methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277913
N-[4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8828563
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)prop-2-enamide
CID 9185047
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide (CID 9427302) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC[C@H](C)c2ccccc2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide?
The InChIKey is FPVSCYSABWFMRJ-CLVCIHKQSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-17(19-9-5-3-6-10-19)15-24-22(28)14-13-20-16-29-23(25-20)26(18(2)27)21-11-7-4-8-12-21/h3-14,16-17H,15H2,1-2H3,(H,24,28)/b14-13+/t17-/m0/s1.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide is sourced from PubChem (CID 9427302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).