(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

C16H11ClF3N5O2S — CID 130419534

About (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

(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 (PubChem CID 130419534) has the molecular formula C16H11ClF3N5O2S and a molecular weight of 429.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 130419534
• Molecular Formula: C16H11ClF3N5O2S
• Molecular Weight: 429.81 g/mol
• Exact Mass: 429.03
• IUPAC Name: (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
• SMILES: CCNc1nc(Nc2sc([C@]34C#C[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C16H11ClF3N5O2S/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,2,6H2,1H3,(H2,21,22,24,25)/t7-,15-/m0/s1
• InChIKey: LQQAOOGKXHJCDT-ZIDLFYJRSA-N
• XLogP: 3.21
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.81
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCNc1nc(Nc2sc([C@]34C#C[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of (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?

The InChIKey is LQQAOOGKXHJCDT-ZIDLFYJRSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2S/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,2,6H2,1H3,(H2,21,22,24,25)/t7-,15-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 429.81 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 130419534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).