(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

C15H13ClF3N5O2S — CID 130419536

IUPAC(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
SMILESCCNc1nc(Nc2sc([C@@]34C[C@@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N5O2S/c1-2-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)/t6-,14-/m1/s1
InChIKeyYMVCBXHEDXLHRQ-RWBAJPLHSA-N
MW419.82 g/mol
LogP3.60
Rot. Bonds5

About (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

(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 (PubChem CID 130419536) has the molecular formula C15H13ClF3N5O2S and a molecular weight of 419.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130419536
Molecular FormulaC15H13ClF3N5O2S
Molecular Weight419.82 g/mol
Exact Mass419.04
IUPAC Name(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
SMILESCCNc1nc(Nc2sc([C@@]34C[C@@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N5O2S/c1-2-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)/t6-,14-/m1/s1
InChIKeyYMVCBXHEDXLHRQ-RWBAJPLHSA-N
XLogP3.60
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
CID 138482851
(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
Cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
CID 138482856
(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
(3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
CID 138482871

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNc1nc(Nc2sc([C@@]34C[C@@H]3COC4=O)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YMVCBXHEDXLHRQ-RWBAJPLHSA-N. The full InChI is InChI=1S/C15H13ClF3N5O2S/c1-2-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)/t6-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.82 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130419536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).