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

C18H22N2OS — CID 16600272

IUPAC(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC(CC(C)C)c2ccccc2)cs1
InChIInChI=1S/C18H22N2OS/c1-13(2)11-17(15-7-5-4-6-8-15)20-18(21)10-9-16-12-22-14(3)19-16/h4-10,12-13,17H,11H2,1-3H3,(H,20,21)/b10-9+
InChIKeyYOCZZRYZYZJPSA-MDZDMXLPSA-N
MW314.45 g/mol
LogP4.37
Rot. Bonds6

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

(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 16600272) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID16600272
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC(CC(C)C)c2ccccc2)cs1
InChIInChI=1S/C18H22N2OS/c1-13(2)11-17(15-7-5-4-6-8-15)20-18(21)10-9-16-12-22-14(3)19-16/h4-10,12-13,17H,11H2,1-3H3,(H,20,21)/b10-9+
InChIKeyYOCZZRYZYZJPSA-MDZDMXLPSA-N
XLogP4.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.37
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)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 24683998
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
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
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)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
(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
3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylbutan-1-amine
CID 103729425

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 16600272) is (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NC(CC(C)C)c2ccccc2)cs1.
What is the InChIKey of (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is YOCZZRYZYZJPSA-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)11-17(15-7-5-4-6-8-15)20-18(21)10-9-16-12-22-14(3)19-16/h4-10,12-13,17H,11H2,1-3H3,(H,20,21)/b10-9+.
What are the key properties of (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 314.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 16600272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).