4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one

C15H13ClF3N5OS — CID 159764159

About 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one

4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (PubChem CID 159764159) has the molecular formula C15H13ClF3N5OS and a molecular weight of 403.82 g/mol. Its IUPAC name is 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

• Compound Name: 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
• PubChem CID: 159764159
• Molecular Formula: C15H13ClF3N5OS
• Molecular Weight: 403.82 g/mol
• Exact Mass: 403.05
• IUPAC Name: 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
• SMILES: Cc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N5OS/c1-7-8(15(17,18)19)6-20-12(21-7)23-11-10(16)22-13(26-11)24-9(25)2-3-14(24)4-5-14/h6H,2-5H2,1H3,(H,20,21,23)
• InChIKey: MCEPLQJDBPYRCJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.82
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?

The IUPAC name of 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (CID 159764159) is 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.

What is the SMILES notation for 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?

The canonical SMILES for 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is Cc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?

The InChIKey is MCEPLQJDBPYRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5OS/c1-7-8(15(17,18)19)6-20-12(21-7)23-11-10(16)22-13(26-11)24-9(25)2-3-14(24)4-5-14/h6H,2-5H2,1H3,(H,20,21,23).

What are the key properties of 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?

4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one has a molecular weight of 403.82 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 159764159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).