(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C20H25N3O2S — CID 55522169

IUPAC(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1C(CNC(=O)/C=C/c1csc(C)n1)N1CCCC1
InChIInChI=1S/C20H25N3O2S/c1-15-22-16(14-26-15)9-10-20(24)21-13-18(23-11-5-6-12-23)17-7-3-4-8-19(17)25-2/h3-4,7-10,14,18H,5-6,11-13H2,1-2H3,(H,21,24)/b10-9+
InChIKeyCTVNKFBLKMHWFB-MDZDMXLPSA-N
MW371.51 g/mol
LogP3.43
Rot. Bonds7

About (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 55522169) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID55522169
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1C(CNC(=O)/C=C/c1csc(C)n1)N1CCCC1
InChIInChI=1S/C20H25N3O2S/c1-15-22-16(14-26-15)9-10-20(24)21-13-18(23-11-5-6-12-23)17-7-3-4-8-19(17)25-2/h3-4,7-10,14,18H,5-6,11-13H2,1-2H3,(H,21,24)/b10-9+
InChIKeyCTVNKFBLKMHWFB-MDZDMXLPSA-N
XLogP3.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.43
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

(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 42891904
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111322843
3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422869
2-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49372484
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methylthiophene-2-carboxamide
CID 51164557
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
(E)-N-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 100899597
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 55522169) is (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is COc1ccccc1C(CNC(=O)/C=C/c1csc(C)n1)N1CCCC1.
What is the InChIKey of (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is CTVNKFBLKMHWFB-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-22-16(14-26-15)9-10-20(24)21-13-18(23-11-5-6-12-23)17-7-3-4-8-19(17)25-2/h3-4,7-10,14,18H,5-6,11-13H2,1-2H3,(H,21,24)/b10-9+.
What are the key properties of (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 371.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55522169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).