(E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide

C13H14BrN3OS — CID 89014643

IUPAC(E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide
SMILESC/C=C/C(=O)N(C)C1SC(c2cccnc2)=NC1Br
InChIInChI=1S/C13H14BrN3OS/c1-3-5-10(18)17(2)13-11(14)16-12(19-13)9-6-4-7-15-8-9/h3-8,11,13H,1-2H3/b5-3+
InChIKeyOBNRQEGQKCEKJU-HWKANZROSA-N
MW340.25 g/mol
LogP2.66
Rot. Bonds3

About (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide

(E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide (PubChem CID 89014643) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide
PubChem CID89014643
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name(E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide
SMILESC/C=C/C(=O)N(C)C1SC(c2cccnc2)=NC1Br
InChIInChI=1S/C13H14BrN3OS/c1-3-5-10(18)17(2)13-11(14)16-12(19-13)9-6-4-7-15-8-9/h3-8,11,13H,1-2H3/b5-3+
InChIKeyOBNRQEGQKCEKJU-HWKANZROSA-N
XLogP2.66
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl N-methyl-N-[(2R)-1-[methyl-(4-methyl-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 70835049
(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 7032538
[(5R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl] hydrogen carbonate
CID 123461305
(4S)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7032537
(E)-1-pyridin-3-ylpent-3-en-2-one
CID 103453253
S-methyl N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)carbamothioate
CID 87085130
2-methylpentan-2-yl N-(4-methyl-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)carbamate
CID 70835044
ethane;3-(1-methyltriazol-4-yl)pyridine
CID 159786313
2-(4-methyl-2-pyridin-3-yl-5H-1,3-thiazol-4-yl)acetic acid
CID 23467909
(E)-4-(dimethylamino)-N-methyl-N-(3-pyridin-3-ylcyclobutyl)but-2-enamide
CID 146076745
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
N-(2-hydroxypropyl)-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 76940045

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide (CID 89014643) is (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide is C/C=C/C(=O)N(C)C1SC(c2cccnc2)=NC1Br.
What is the InChIKey of (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide?
The InChIKey is OBNRQEGQKCEKJU-HWKANZROSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-3-5-10(18)17(2)13-11(14)16-12(19-13)9-6-4-7-15-8-9/h3-8,11,13H,1-2H3/b5-3+.
What are the key properties of (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide?
(E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide has a molecular weight of 340.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-pyridin-3-yl-4,5-dihydro-1,3-thiazol-5-yl)-N-methylbut-2-enamide is sourced from PubChem (CID 89014643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).