[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C18H23F3N4O4S — CID 58168812

IUPAC[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESC[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)N3CCS(=O)(=O)CC3)c(C(F)(F)F)n1)C2
InChIInChI=1S/C18H23F3N4O4S/c1-16-3-4-17(2,29-16)12(9-16)23-15-22-10-11(13(24-15)18(19,20)21)14(26)25-5-7-30(27,28)8-6-25/h10,12H,3-9H2,1-2H3,(H,22,23,24)/t12-,16+,17-/m0/s1
InChIKeyXFTJGZJFUNEVCN-VUCTXSBTSA-N
MW448.47 g/mol
LogP1.88
Rot. Bonds3

About [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58168812) has the molecular formula C18H23F3N4O4S and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID58168812
Molecular FormulaC18H23F3N4O4S
Molecular Weight448.47 g/mol
Exact Mass448.14
IUPAC Name[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESC[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)N3CCS(=O)(=O)CC3)c(C(F)(F)F)n1)C2
InChIInChI=1S/C18H23F3N4O4S/c1-16-3-4-17(2,29-16)12(9-16)23-15-22-10-11(13(24-15)18(19,20)21)14(26)25-5-7-30(27,28)8-6-25/h10,12H,3-9H2,1-2H3,(H,22,23,24)/t12-,16+,17-/m0/s1
InChIKeyXFTJGZJFUNEVCN-VUCTXSBTSA-N
XLogP1.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 58168812) is [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is C[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)N3CCS(=O)(=O)CC3)c(C(F)(F)F)n1)C2.
What is the InChIKey of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is XFTJGZJFUNEVCN-VUCTXSBTSA-N. The full InChI is InChI=1S/C18H23F3N4O4S/c1-16-3-4-17(2,29-16)12(9-16)23-15-22-10-11(13(24-15)18(19,20)21)14(26)25-5-7-30(27,28)8-6-25/h10,12H,3-9H2,1-2H3,(H,22,23,24)/t12-,16+,17-/m0/s1.
What are the key properties of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 448.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58168812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).