(E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide

C23H22BrN3O3S — CID 155549788

IUPAC(E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-29-19-8-2-16(3-9-19)22-20(31-23(26-22)27-12-14-30-15-13-27)10-11-21(28)25-18-6-4-17(24)5-7-18/h2-11H,12-15H2,1H3,(H,25,28)/b11-10+
InChIKeyCIGGJCXXKHDLMB-ZHACJKMWSA-N
MW500.42 g/mol
LogP5.07
Rot. Bonds6

About (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide

(E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide (PubChem CID 155549788) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide
PubChem CID155549788
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name(E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-29-19-8-2-16(3-9-19)22-20(31-23(26-22)27-12-14-30-15-13-27)10-11-21(28)25-18-6-4-17(24)5-7-18/h2-11H,12-15H2,1H3,(H,25,28)/b11-10+
InChIKeyCIGGJCXXKHDLMB-ZHACJKMWSA-N
XLogP5.07
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,4-dimethoxyphenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 155515525
(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155537493
(E)-N-(2-aminophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 155531820
(E)-N-(2-aminophenyl)-3-[2-morpholin-4-yl-4-(4-nitrophenyl)-1,3-thiazol-5-yl]prop-2-enamide
CID 155512974
(E)-3-(5-methoxy-1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51370925
(E)-1-(4-fluorophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 8856182
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
CID 74551313
(E)-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-3-thiophen-3-ylprop-2-enamide
CID 24573079
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide (CID 155549788) is (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide is COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide?
The InChIKey is CIGGJCXXKHDLMB-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-29-19-8-2-16(3-9-19)22-20(31-23(26-22)27-12-14-30-15-13-27)10-11-21(28)25-18-6-4-17(24)5-7-18/h2-11H,12-15H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide?
(E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide has a molecular weight of 500.42 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromophenyl)-3-[4-(4-methoxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 155549788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).