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

C20H23N3O3S — CID 55597221

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCCC2CCCO2)cs1
InChIInChI=1S/C20H23N3O3S/c1-15(24)23(17-6-3-2-4-7-17)20-22-16(14-27-20)9-10-19(25)21-12-11-18-8-5-13-26-18/h2-4,6-7,9-10,14,18H,5,8,11-13H2,1H3,(H,21,25)/b10-9+
InChIKeyMBGRNDCVPOMCAC-MDZDMXLPSA-N
MW385.49 g/mol
LogP3.53
Rot. Bonds7

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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide (PubChem CID 55597221) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide
PubChem CID55597221
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCCC2CCCO2)cs1
InChIInChI=1S/C20H23N3O3S/c1-15(24)23(17-6-3-2-4-7-17)20-22-16(14-27-20)9-10-19(25)21-12-11-18-8-5-13-26-18/h2-4,6-7,9-10,14,18H,5,8,11-13H2,1H3,(H,21,25)/b10-9+
InChIKeyMBGRNDCVPOMCAC-MDZDMXLPSA-N
XLogP3.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-piperidin-1-ylprop-2-enamide
CID 9271884
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 78758975
(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
(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
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
N-[4-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9366891
N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8685219

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide (CID 55597221) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCCC2CCCO2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide?
The InChIKey is MBGRNDCVPOMCAC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15(24)23(17-6-3-2-4-7-17)20-22-16(14-27-20)9-10-19(25)21-12-11-18-8-5-13-26-18/h2-4,6-7,9-10,14,18H,5,8,11-13H2,1H3,(H,21,25)/b10-9+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide has a molecular weight of 385.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 55597221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).