(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C16H19N3O2S — CID 166276681

IUPAC(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCNCCOc1cccc(NC(=O)/C=C/c2cnc(C)s2)c1
InChIInChI=1S/C16H19N3O2S/c1-12-18-11-15(22-12)6-7-16(20)19-13-4-3-5-14(10-13)21-9-8-17-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyYOPAQCWFAGFNHL-VOTSOKGWSA-N
MW317.41 g/mol
LogP2.70
Rot. Bonds7

About (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 166276681) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID166276681
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCNCCOc1cccc(NC(=O)/C=C/c2cnc(C)s2)c1
InChIInChI=1S/C16H19N3O2S/c1-12-18-11-15(22-12)6-7-16(20)19-13-4-3-5-14(10-13)21-9-8-17-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyYOPAQCWFAGFNHL-VOTSOKGWSA-N
XLogP2.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylthiophen-2-yl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]prop-2-enamide
CID 55767322
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide
CID 54182223
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655
(E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 75533193
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 142433214
(E)-N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 135337273
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
(E)-3-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 17195517
(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 18206351

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 166276681) is (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is CNCCOc1cccc(NC(=O)/C=C/c2cnc(C)s2)c1.
What is the InChIKey of (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is YOPAQCWFAGFNHL-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12-18-11-15(22-12)6-7-16(20)19-13-4-3-5-14(10-13)21-9-8-17-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 317.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 166276681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).