(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C26H35N3O3S — CID 28686101

IUPAC(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35N3O3S/c1-8-28(9-2)14-15-29-21(18-10-12-19(13-11-18)26(5,6)7)20(23(31)25(29)32)22(30)24-16(3)27-17(4)33-24/h10-13,21,31H,8-9,14-15H2,1-7H3/t21-/m1/s1
InChIKeyQTAZGXTWEMDKQM-OAQYLSRUSA-N
MW469.65 g/mol
LogP4.98
Rot. Bonds8

About (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 28686101) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID28686101
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35N3O3S/c1-8-28(9-2)14-15-29-21(18-10-12-19(13-11-18)26(5,6)7)20(23(31)25(29)32)22(30)24-16(3)27-17(4)33-24/h10-13,21,31H,8-9,14-15H2,1-7H3/t21-/m1/s1
InChIKeyQTAZGXTWEMDKQM-OAQYLSRUSA-N
XLogP4.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2R)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7441644
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620896
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-[1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
CID 4735404
(2S)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 28686160
2-(2,6-dichlorophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735402
2-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3272996
2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735794
(2R)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 28664028
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617
1-[3-(diethylamino)propyl]-2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3490051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (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) is (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is QTAZGXTWEMDKQM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-8-28(9-2)14-15-29-21(18-10-12-19(13-11-18)26(5,6)7)20(23(31)25(29)32)22(30)24-16(3)27-17(4)33-24/h10-13,21,31H,8-9,14-15H2,1-7H3/t21-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 469.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 28686101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).