(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C20H19N3O3S — CID 108770775

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2csc(-c3ccccn3)n2)c(OC)c1
InChIInChI=1S/C20H19N3O3S/c1-25-16-8-6-14(18(11-16)26-2)7-9-19(24)22-12-15-13-27-20(23-15)17-5-3-4-10-21-17/h3-11,13H,12H2,1-2H3,(H,22,24)/b9-7+
InChIKeyNOQZKVLPYLZBHQ-VQHVLOKHSA-N
MW381.46 g/mol
LogP3.55
Rot. Bonds7

About (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 108770775) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
PubChem CID108770775
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2csc(-c3ccccn3)n2)c(OC)c1
InChIInChI=1S/C20H19N3O3S/c1-25-16-8-6-14(18(11-16)26-2)7-9-19(24)22-12-15-13-27-20(23-15)17-5-3-4-10-21-17/h3-11,13H,12H2,1-2H3,(H,22,24)/b9-7+
InChIKeyNOQZKVLPYLZBHQ-VQHVLOKHSA-N
XLogP3.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 108770775) is (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2csc(-c3ccccn3)n2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is NOQZKVLPYLZBHQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-16-8-6-14(18(11-16)26-2)7-9-19(24)22-12-15-13-27-20(23-15)17-5-3-4-10-21-17/h3-11,13H,12H2,1-2H3,(H,22,24)/b9-7+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 381.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 108770775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).