3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one

C18H21N3O2S — CID 74516849

IUPAC3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2cnc(N3CCOCC3)s2)cc1
InChIInChI=1S/C18H21N3O2S/c1-20(2)15-6-3-14(4-7-15)5-8-16(22)17-13-19-18(24-17)21-9-11-23-12-10-21/h3-8,13H,9-12H2,1-2H3
InChIKeyVAKZVDRACGVWCG-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.94
Rot. Bonds5

About 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one

3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 74516849) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID74516849
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2cnc(N3CCOCC3)s2)cc1
InChIInChI=1S/C18H21N3O2S/c1-20(2)15-6-3-14(4-7-15)5-8-16(22)17-13-19-18(24-17)21-9-11-23-12-10-21/h3-8,13H,9-12H2,1-2H3
InChIKeyVAKZVDRACGVWCG-UHFFFAOYSA-N
XLogP2.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 74516849) is 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one is CN(C)c1ccc(C=CC(=O)c2cnc(N3CCOCC3)s2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is VAKZVDRACGVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-20(2)15-6-3-14(4-7-15)5-8-16(22)17-13-19-18(24-17)21-9-11-23-12-10-21/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 74516849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).