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

C16H19F3N4O4S — CID 58168944

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H19F3N4O4S/c17-16(18,19)13-10(14(24)23-3-5-28(25,26)6-4-23)8-20-15(22-13)21-11-7-9-1-2-12(11)27-9/h8-9,11-12H,1-7H2,(H,20,21,22)/t9-,11+,12+/m0/s1
InChIKeyNHEKZHDTYBKZJA-MVWJERBFSA-N
MW420.41 g/mol
LogP1.10
Rot. Bonds3

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

(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58168944) has the molecular formula C16H19F3N4O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID58168944
Molecular FormulaC16H19F3N4O4S
Molecular Weight420.41 g/mol
Exact Mass420.11
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H19F3N4O4S/c17-16(18,19)13-10(14(24)23-3-5-28(25,26)6-4-23)8-20-15(22-13)21-11-7-9-1-2-12(11)27-9/h8-9,11-12H,1-7H2,(H,20,21,22)/t9-,11+,12+/m0/s1
InChIKeyNHEKZHDTYBKZJA-MVWJERBFSA-N
XLogP1.10
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58168944) is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is NHEKZHDTYBKZJA-MVWJERBFSA-N. The full InChI is InChI=1S/C16H19F3N4O4S/c17-16(18,19)13-10(14(24)23-3-5-28(25,26)6-4-23)8-20-15(22-13)21-11-7-9-1-2-12(11)27-9/h8-9,11-12H,1-7H2,(H,20,21,22)/t9-,11+,12+/m0/s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 420.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).