(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C19H25N3OS — CID 39961753

IUPAC(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCc1ccc([C@@H](CNC(=O)/C=C/c2csc(C)n2)N(C)C)cc1
InChIInChI=1S/C19H25N3OS/c1-5-15-6-8-16(9-7-15)18(22(3)4)12-20-19(23)11-10-17-13-24-14(2)21-17/h6-11,13,18H,5,12H2,1-4H3,(H,20,23)/b11-10+/t18-/m1/s1
InChIKeySIXRNEHYXWRACB-DOJUMQAQSA-N
MW343.50 g/mol
LogP3.45
Rot. Bonds7

About (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 39961753) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID39961753
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCc1ccc([C@@H](CNC(=O)/C=C/c2csc(C)n2)N(C)C)cc1
InChIInChI=1S/C19H25N3OS/c1-5-15-6-8-16(9-7-15)18(22(3)4)12-20-19(23)11-10-17-13-24-14(2)21-17/h6-11,13,18H,5,12H2,1-4H3,(H,20,23)/b11-10+/t18-/m1/s1
InChIKeySIXRNEHYXWRACB-DOJUMQAQSA-N
XLogP3.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39962305
(E)-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51095691
methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
CID 17423421
(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide
CID 39961809
(E)-N-(2-hydroxy-4-methylpentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 113258722
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46438111
(E)-N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51324943
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 77071057
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 39961753) is (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is CCc1ccc([C@@H](CNC(=O)/C=C/c2csc(C)n2)N(C)C)cc1.
What is the InChIKey of (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is SIXRNEHYXWRACB-DOJUMQAQSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-5-15-6-8-16(9-7-15)18(22(3)4)12-20-19(23)11-10-17-13-24-14(2)21-17/h6-11,13,18H,5,12H2,1-4H3,(H,20,23)/b11-10+/t18-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 343.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 39961753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).