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

C21H20F3N5OS — CID 58456238

IUPAC3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCCCNC3=O)s2)c1
InChIInChI=1S/C21H20F3N5OS/c1-12-8-13(16-11-27-19(31-16)15-4-2-3-6-25-18(15)30)10-14(9-12)28-20-26-7-5-17(29-20)21(22,23)24/h5,7-11,15H,2-4,6H2,1H3,(H,25,30)(H,26,28,29)
InChIKeyMALAZIPZANCMCR-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.05
Rot. Bonds4

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

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one (PubChem CID 58456238) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one.

Molecular Properties

Compound Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
PubChem CID58456238
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCCCNC3=O)s2)c1
InChIInChI=1S/C21H20F3N5OS/c1-12-8-13(16-11-27-19(31-16)15-4-2-3-6-25-18(15)30)10-14(9-12)28-20-26-7-5-17(29-20)21(22,23)24/h5,7-11,15H,2-4,6H2,1H3,(H,25,30)(H,26,28,29)
InChIKeyMALAZIPZANCMCR-UHFFFAOYSA-N
XLogP5.05
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 141308960
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
N-[3-[2-(1-aminocyclobutyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67257371
N-[3-[2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67260670
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
CID 123158937
5-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 77480925
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172
4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
CID 67429894
[2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]cyclohexyl]methanol
CID 67431996
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol
CID 67258706
(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
CID 67432848

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
The IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one (CID 58456238) is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one.
What is the SMILES notation for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
The canonical SMILES for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCCCNC3=O)s2)c1.
What is the InChIKey of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
The InChIKey is MALAZIPZANCMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-12-8-13(16-11-27-19(31-16)15-4-2-3-6-25-18(15)30)10-14(9-12)28-20-26-7-5-17(29-20)21(22,23)24/h5,7-11,15H,2-4,6H2,1H3,(H,25,30)(H,26,28,29).
What are the key properties of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one has a molecular weight of 447.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one is sourced from PubChem (CID 58456238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).