(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C27H25N3O2S2 — CID 24677046

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(CCc2ccccc2)Cc2cccs2)cs1
InChIInChI=1S/C27H25N3O2S2/c1-21(31)30(24-11-6-3-7-12-24)27-28-23(20-34-27)14-15-26(32)29(19-25-13-8-18-33-25)17-16-22-9-4-2-5-10-22/h2-15,18,20H,16-17,19H2,1H3/b15-14+
InChIKeyICUGYCUETZRKPR-CCEZHUSRSA-N
MW487.65 g/mol
LogP6.17
Rot. Bonds9

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 24677046) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID24677046
Molecular FormulaC27H25N3O2S2
Molecular Weight487.65 g/mol
Exact Mass487.14
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(CCc2ccccc2)Cc2cccs2)cs1
InChIInChI=1S/C27H25N3O2S2/c1-21(31)30(24-11-6-3-7-12-24)27-28-23(20-34-27)14-15-26(32)29(19-25-13-8-18-33-25)17-16-22-9-4-2-5-10-22/h2-15,18,20H,16-17,19H2,1H3/b15-14+
InChIKeyICUGYCUETZRKPR-CCEZHUSRSA-N
XLogP6.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 56.17
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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylprop-2-enamide
CID 24655997
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856850
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 29219581
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227143
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 74713885
N-[4-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9366891
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide
CID 55777793
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
N-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26244284
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
CID 29204736
N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8856571

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 24677046) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(CCc2ccccc2)Cc2cccs2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is ICUGYCUETZRKPR-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c1-21(31)30(24-11-6-3-7-12-24)27-28-23(20-34-27)14-15-26(32)29(19-25-13-8-18-33-25)17-16-22-9-4-2-5-10-22/h2-15,18,20H,16-17,19H2,1H3/b15-14+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 487.65 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 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-phenylethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 24677046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).