(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C18H22N2O2S — CID 41438329

IUPAC(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)/C=C/c2csc(C)n2)c1
InChIInChI=1S/C18H22N2O2S/c1-13-9-14(2)11-17(10-13)22-8-7-20(4)18(21)6-5-16-12-23-15(3)19-16/h5-6,9-12H,7-8H2,1-4H3/b6-5+
InChIKeyNMDHEJVSTQORNQ-AATRIKPKSA-N
MW330.45 g/mol
LogP3.62
Rot. Bonds6

About (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 41438329) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID41438329
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)/C=C/c2csc(C)n2)c1
InChIInChI=1S/C18H22N2O2S/c1-13-9-14(2)11-17(10-13)22-8-7-20(4)18(21)6-5-16-12-23-15(3)19-16/h5-6,9-12H,7-8H2,1-4H3/b6-5+
InChIKeyNMDHEJVSTQORNQ-AATRIKPKSA-N
XLogP3.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 54997523
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethylphenyl)sulfonylprop-2-enamide
CID 76885915
(E)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26081075
(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41464841
methyl 2-methyl-3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55008032
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826
3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60830572
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 134049917
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78836517
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 41438329) is (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1cc(C)cc(OCCN(C)C(=O)/C=C/c2csc(C)n2)c1.
What is the InChIKey of (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is NMDHEJVSTQORNQ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-9-14(2)11-17(10-13)22-8-7-20(4)18(21)6-5-16-12-23-15(3)19-16/h5-6,9-12H,7-8H2,1-4H3/b6-5+.
What are the key properties of (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 330.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 41438329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).