(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide

C21H21N3O2S — CID 110305222

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)NCCc2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C21H21N3O2S/c1-15(16-3-5-19(26-2)6-4-16)13-20(25)23-12-9-18-14-27-21(24-18)17-7-10-22-11-8-17/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,23,25)/b15-13+
InChIKeyCEDAYTXADCJXMG-FYWRMAATSA-N
MW379.49 g/mol
LogP3.98
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide (PubChem CID 110305222) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide
PubChem CID110305222
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)NCCc2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C21H21N3O2S/c1-15(16-3-5-19(26-2)6-4-16)13-20(25)23-12-9-18-14-27-21(24-18)17-7-10-22-11-8-17/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,23,25)/b15-13+
InChIKeyCEDAYTXADCJXMG-FYWRMAATSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.98
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

N-[2-(4-methoxyphenoxy)ethyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110330031
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]butanamide
CID 35345566
ethyl N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]carbamate
CID 110317496
4-(4-methoxyphenyl)-4-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108749253
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-phenylacetamide
CID 35344893
1,1-diethyl-3-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 110317498
(E)-3-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)but-2-enamide
CID 110408542
2-(4-methoxyphenyl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 7119160
4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide
CID 110624951
[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate
CID 108749134
3-chloro-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7119199
(E)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 110305236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide (CID 110305222) is (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide is COc1ccc(/C(C)=C/C(=O)NCCc2csc(-c3ccncc3)n2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide?
The InChIKey is CEDAYTXADCJXMG-FYWRMAATSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15(16-3-5-19(26-2)6-4-16)13-20(25)23-12-9-18-14-27-21(24-18)17-7-10-22-11-8-17/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,23,25)/b15-13+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide is sourced from PubChem (CID 110305222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).