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

C22H21N3O2S — CID 8685219

IUPACN-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc(N(C)C)cc2)cs1
InChIInChI=1S/C22H21N3O2S/c1-16(26)25(20-7-5-4-6-8-20)22-23-18(15-28-22)11-14-21(27)17-9-12-19(13-10-17)24(2)3/h4-15H,1-3H3/b14-11+
InChIKeySEJWFOJHHACFGR-SDNWHVSQSA-N
MW391.50 g/mol
LogP4.79
Rot. Bonds6

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

N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 8685219) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID8685219
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc(N(C)C)cc2)cs1
InChIInChI=1S/C22H21N3O2S/c1-16(26)25(20-7-5-4-6-8-20)22-23-18(15-28-22)11-14-21(27)17-9-12-19(13-10-17)24(2)3/h4-15H,1-3H3/b14-11+
InChIKeySEJWFOJHHACFGR-SDNWHVSQSA-N
XLogP4.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.79
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-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8828563
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8858552
N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8856571
N-(3,4-dimethylphenyl)-N-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8858240
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227143
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
N-ethyl-N-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 46663321
N-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26244284
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 8685219) is N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc(N(C)C)cc2)cs1.
What is the InChIKey of N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is SEJWFOJHHACFGR-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16(26)25(20-7-5-4-6-8-20)22-23-18(15-28-22)11-14-21(27)17-9-12-19(13-10-17)24(2)3/h4-15H,1-3H3/b14-11+.
What are the key properties of N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 391.50 g/mol, XLogP of 4.79, 6 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-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 8685219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).