4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one

C20H17F3N6O2S — CID 67429568

IUPAC4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCNC(=O)C3)s2)c1
InChIInChI=1S/C20H17F3N6O2S/c1-11-6-12(8-13(7-11)27-19-25-3-2-15(28-19)20(21,22)23)14-9-26-17(32-14)18(31)29-5-4-24-16(30)10-29/h2-3,6-9H,4-5,10H2,1H3,(H,24,30)(H,25,27,28)
InChIKeyAEJNLKLBJWBNSB-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.24
Rot. Bonds4

About 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one

4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one (PubChem CID 67429568) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
PubChem CID67429568
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCNC(=O)C3)s2)c1
InChIInChI=1S/C20H17F3N6O2S/c1-11-6-12(8-13(7-11)27-19-25-3-2-15(28-19)20(21,22)23)14-9-26-17(32-14)18(31)29-5-4-24-16(30)10-29/h2-3,6-9H,4-5,10H2,1H3,(H,24,30)(H,25,27,28)
InChIKeyAEJNLKLBJWBNSB-UHFFFAOYSA-N
XLogP3.24
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one (CID 67429568) is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCNC(=O)C3)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?
The InChIKey is AEJNLKLBJWBNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-11-6-12(8-13(7-11)27-19-25-3-2-15(28-19)20(21,22)23)14-9-26-17(32-14)18(31)29-5-4-24-16(30)10-29/h2-3,6-9H,4-5,10H2,1H3,(H,24,30)(H,25,27,28).
What are the key properties of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one has a molecular weight of 462.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 67429568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).