(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C17H18BrN3O2S — CID 55494282

IUPAC(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCOCC2)cs1
InChIInChI=1S/C17H18BrN3O2S/c1-12-19-14(11-24-12)3-5-17(22)20-15-10-13(18)2-4-16(15)21-6-8-23-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,22)/b5-3+
InChIKeyCEQUACBKZISATQ-HWKANZROSA-N
MW408.32 g/mol
LogP3.70
Rot. Bonds4

About (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 55494282) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID55494282
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCOCC2)cs1
InChIInChI=1S/C17H18BrN3O2S/c1-12-19-14(11-24-12)3-5-17(22)20-15-10-13(18)2-4-16(15)21-6-8-23-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,22)/b5-3+
InChIKeyCEQUACBKZISATQ-HWKANZROSA-N
XLogP3.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-cyanophenyl)prop-2-enamide
CID 55465733
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CID 119833776
N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 47109483
(E)-N-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 38748758
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
CID 55432822
N-(5-bromo-2-morpholin-4-ylphenyl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 46686639
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488112
2-amino-N-(5-bromo-2-morpholin-4-ylphenyl)propanamide;dihydrochloride
CID 119833777
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617123
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29457013

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 55494282) is (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCOCC2)cs1.
What is the InChIKey of (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is CEQUACBKZISATQ-HWKANZROSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-12-19-14(11-24-12)3-5-17(22)20-15-10-13(18)2-4-16(15)21-6-8-23-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,22)/b5-3+.
What are the key properties of (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 408.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55494282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).