3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C22H21N3O4S — CID 55993818

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc(C)c(-c3ccccc3)s2)ccc1OCC(N)=O
InChIInChI=1S/C22H21N3O4S/c1-14-21(16-6-4-3-5-7-16)30-22(24-14)25-20(27)11-9-15-8-10-17(18(12-15)28-2)29-13-19(23)26/h3-12H,13H2,1-2H3,(H2,23,26)(H,24,25,27)
InChIKeyDXHGEPJMGJIDGH-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.64
Rot. Bonds8

About 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 55993818) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID55993818
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc(C)c(-c3ccccc3)s2)ccc1OCC(N)=O
InChIInChI=1S/C22H21N3O4S/c1-14-21(16-6-4-3-5-7-16)30-22(24-14)25-20(27)11-9-15-8-10-17(18(12-15)28-2)29-13-19(23)26/h3-12H,13H2,1-2H3,(H2,23,26)(H,24,25,27)
InChIKeyDXHGEPJMGJIDGH-UHFFFAOYSA-N
XLogP3.64
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1180262
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4518402
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 55432975
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5199051
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
CID 55432950
(E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 45494342
(E)-3-(3-methoxyphenyl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 31171502

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 55993818) is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(C)c(-c3ccccc3)s2)ccc1OCC(N)=O.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is DXHGEPJMGJIDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-21(16-6-4-3-5-7-16)30-22(24-14)25-20(27)11-9-15-8-10-17(18(12-15)28-2)29-13-19(23)26/h3-12H,13H2,1-2H3,(H2,23,26)(H,24,25,27).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 423.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 55993818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).