2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

C21H25N3O3S — CID 108615911

IUPAC2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-6-11-24-17(14-7-9-15(10-8-14)23(4)5)16(19(26)21(24)27)18(25)20-12(2)22-13(3)28-20/h7-10,17,26H,6,11H2,1-5H3
InChIKeyQXJRYEXRMCYGIY-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108615911) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
PubChem CID108615911
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-6-11-24-17(14-7-9-15(10-8-14)23(4)5)16(19(26)21(24)27)18(25)20-12(2)22-13(3)28-20/h7-10,17,26H,6,11H2,1-5H3
InChIKeyQXJRYEXRMCYGIY-UHFFFAOYSA-N
XLogP3.81
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735393
2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 4735106
2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4735189
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620896
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108636209
(2R)-2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 28685845
1-cyclopentyl-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108616085
(2R)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7441644
(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 28686101
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one
CID 44848877
1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679691
2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735794

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108615911) is 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The InChIKey is QXJRYEXRMCYGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-6-11-24-17(14-7-9-15(10-8-14)23(4)5)16(19(26)21(24)27)18(25)20-12(2)22-13(3)28-20/h7-10,17,26H,6,11H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 399.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108615911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).