N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide

C21H22N2O3S — CID 3666645

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NC2=NCCS2)ccc1OCc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-2-25-19-14-16(9-11-20(24)23-21-22-12-13-27-21)8-10-18(19)26-15-17-6-4-3-5-7-17/h3-11,14H,2,12-13,15H2,1H3,(H,22,23,24)
InChIKeyLIKIJJAEZRXCEF-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.90
Rot. Bonds7

About N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 3666645) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID3666645
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NC2=NCCS2)ccc1OCc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-2-25-19-14-16(9-11-20(24)23-21-22-12-13-27-21)8-10-18(19)26-15-17-6-4-3-5-7-17/h3-11,14H,2,12-13,15H2,1H3,(H,22,23,24)
InChIKeyLIKIJJAEZRXCEF-UHFFFAOYSA-N
XLogP3.90
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.90
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

(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1180262
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
N-[3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enyl]acetamide
CID 169466602
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
1-ethoxy-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90367929
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854326
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 169454327
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 3666645) is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide is CCOc1cc(C=CC(=O)NC2=NCCS2)ccc1OCc1ccccc1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is LIKIJJAEZRXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-25-19-14-16(9-11-20(24)23-21-22-12-13-27-21)8-10-18(19)26-15-17-6-4-3-5-7-17/h3-11,14H,2,12-13,15H2,1H3,(H,22,23,24).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3666645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).