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

IUPAC4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
InChIInChI=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)
InChIKeyMCEPLQJDBPYRCJ-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.32
Rot. Bonds3

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 Name4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
PubChem CID159764159
Molecular FormulaC15H13ClF3N5OS
Molecular Weight403.82 g/mol
Exact Mass403.05
IUPAC Name4-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
InChIInChI=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)
InChIKeyMCEPLQJDBPYRCJ-UHFFFAOYSA-N
XLogP4.32
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).