(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one

C16H15ClF3N5O2S — CID 138482870

IUPAC(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCCNc1nc(Nc2sc([C@]34CC[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2S/c1-2-21-10-8(16(18,19)20)5-22-14(24-10)25-11-9(17)23-12(28-11)15-4-3-7(15)6-27-13(15)26/h5,7H,2-4,6H2,1H3,(H2,21,22,24,25)/t7-,15-/m0/s1
InChIKeyLHGBJWXWSKUZLI-ZIDLFYJRSA-N
MW433.84 g/mol
LogP3.99
Rot. Bonds5

About (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one

(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 138482870) has the molecular formula C16H15ClF3N5O2S and a molecular weight of 433.84 g/mol. Its IUPAC name is (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID138482870
Molecular FormulaC16H15ClF3N5O2S
Molecular Weight433.84 g/mol
Exact Mass433.06
IUPAC Name(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCCNc1nc(Nc2sc([C@]34CC[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2S/c1-2-21-10-8(16(18,19)20)5-22-14(24-10)25-11-9(17)23-12(28-11)15-4-3-7(15)6-27-13(15)26/h5,7H,2-4,6H2,1H3,(H2,21,22,24,25)/t7-,15-/m0/s1
InChIKeyLHGBJWXWSKUZLI-ZIDLFYJRSA-N
XLogP3.99
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Related Compounds

1-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419519
1-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419524
(1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one
CID 130419532
(1S,5S)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419533
(1S,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]hept-6-yn-2-one
CID 130419534
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535
(1S,5S)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419536
(3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
CID 138482852
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 138482854
(3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
CID 138482871
(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 141646505
CID 145368521
CID 145368521

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 138482870) is (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one is CCNc1nc(Nc2sc([C@]34CC[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is LHGBJWXWSKUZLI-ZIDLFYJRSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2S/c1-2-21-10-8(16(18,19)20)5-22-14(24-10)25-11-9(17)23-12(28-11)15-4-3-7(15)6-27-13(15)26/h5,7H,2-4,6H2,1H3,(H2,21,22,24,25)/t7-,15-/m0/s1.
What are the key properties of (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 433.84 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 138482870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).