(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C13H20N2OS — CID 115612896

IUPAC(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCC(CC)CNC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C13H20N2OS/c1-4-11(5-2)8-14-13(16)7-6-12-9-17-10(3)15-12/h6-7,9,11H,4-5,8H2,1-3H3,(H,14,16)/b7-6+
InChIKeyXZJBDWWSLOWIFW-VOTSOKGWSA-N
MW252.38 g/mol
LogP3.02
Rot. Bonds6

About (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 115612896) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID115612896
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCC(CC)CNC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C13H20N2OS/c1-4-11(5-2)8-14-13(16)7-6-12-9-17-10(3)15-12/h6-7,9,11H,4-5,8H2,1-3H3,(H,14,16)/b7-6+
InChIKeyXZJBDWWSLOWIFW-VOTSOKGWSA-N
XLogP3.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 77071057
(E)-N-(2-hydroxy-4-methylpentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 113258722
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
CID 55673792
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39961753
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
(E)-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51095691
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 115612896) is (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is CCC(CC)CNC(=O)/C=C/c1csc(C)n1.
What is the InChIKey of (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is XZJBDWWSLOWIFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-11(5-2)8-14-13(16)7-6-12-9-17-10(3)15-12/h6-7,9,11H,4-5,8H2,1-3H3,(H,14,16)/b7-6+.
What are the key properties of (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 252.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 115612896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).