2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol

C22H24F3N5O3S2 — CID 67431829

IUPAC2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN(CCO)C3CCS(=O)(=O)C3)s2)c1
InChIInChI=1S/C22H24F3N5O3S2/c1-14-8-15(10-16(9-14)28-21-26-4-2-19(29-21)22(23,24)25)18-11-27-20(34-18)12-30(5-6-31)17-3-7-35(32,33)13-17/h2,4,8-11,17,31H,3,5-7,12-13H2,1H3,(H,26,28,29)
InChIKeyQCXZMKWBCGNISH-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.65
Rot. Bonds8

About 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol

2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol (PubChem CID 67431829) has the molecular formula C22H24F3N5O3S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
PubChem CID67431829
Molecular FormulaC22H24F3N5O3S2
Molecular Weight527.59 g/mol
Exact Mass527.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN(CCO)C3CCS(=O)(=O)C3)s2)c1
InChIInChI=1S/C22H24F3N5O3S2/c1-14-8-15(10-16(9-14)28-21-26-4-2-19(29-21)22(23,24)25)18-11-27-20(34-18)12-30(5-6-31)17-3-7-35(32,33)13-17/h2,4,8-11,17,31H,3,5-7,12-13H2,1H3,(H,26,28,29)
InChIKeyQCXZMKWBCGNISH-UHFFFAOYSA-N
XLogP3.65
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol with MolForge

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Related Compounds

2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
N-(3,5-dimethylphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9856983
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
(2-(2-(3-Methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589517
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(4-Methyl-2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-5-yl)ethanol
CID 44593469
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]phenyl}-2,5-difluorobenzenesulfonamide
CID 57989722
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989790
N-{5-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-3-fluorobenzenesulfonamide
CID 57989798

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol (CID 67431829) is 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN(CCO)C3CCS(=O)(=O)C3)s2)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol?
The InChIKey is QCXZMKWBCGNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S2/c1-14-8-15(10-16(9-14)28-21-26-4-2-19(29-21)22(23,24)25)18-11-27-20(34-18)12-30(5-6-31)17-3-7-35(32,33)13-17/h2,4,8-11,17,31H,3,5-7,12-13H2,1H3,(H,26,28,29).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol?
2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol has a molecular weight of 527.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 67431829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).