3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide

C21H28N2O3S — CID 72688482

IUPAC3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide
SMILESCCOc1ccc(C=CC(=O)N(C)C(C)c2sc(C)nc2C)cc1OCC
InChIInChI=1S/C21H28N2O3S/c1-7-25-18-11-9-17(13-19(18)26-8-2)10-12-20(24)23(6)15(4)21-14(3)22-16(5)27-21/h9-13,15H,7-8H2,1-6H3
InChIKeyKSVQPGPSJLRYJO-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.79
Rot. Bonds8

About 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide

3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide (PubChem CID 72688482) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide
PubChem CID72688482
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide
SMILESCCOc1ccc(C=CC(=O)N(C)C(C)c2sc(C)nc2C)cc1OCC
InChIInChI=1S/C21H28N2O3S/c1-7-25-18-11-9-17(13-19(18)26-8-2)10-12-20(24)23(6)15(4)21-14(3)22-16(5)27-21/h9-13,15H,7-8H2,1-6H3
InChIKeyKSVQPGPSJLRYJO-UHFFFAOYSA-N
XLogP4.79
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
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

3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647606
3-(4-ethoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 719513
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide
CID 60592337
N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
CID 78805506
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9448494
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 108760135
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide (CID 72688482) is 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide is CCOc1ccc(C=CC(=O)N(C)C(C)c2sc(C)nc2C)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide?
The InChIKey is KSVQPGPSJLRYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-7-25-18-11-9-17(13-19(18)26-8-2)10-12-20(24)23(6)15(4)21-14(3)22-16(5)27-21/h9-13,15H,7-8H2,1-6H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide?
3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide has a molecular weight of 388.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 72688482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).