2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

C15H25N3O4S — CID 129337334

IUPAC2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCC[C@H](C)OCC(=O)N1CCS(=O)(=O)C[C@@H]1c1cnn(CC)c1
InChIInChI=1S/C15H25N3O4S/c1-4-12(3)22-10-15(19)18-6-7-23(20,21)11-14(18)13-8-16-17(5-2)9-13/h8-9,12,14H,4-7,10-11H2,1-3H3/t12-,14+/m0/s1
InChIKeySDGWGANQPHYDGY-GXTWGEPZSA-N
MW343.45 g/mol
LogP1.02
Rot. Bonds6

About 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (PubChem CID 129337334) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
PubChem CID129337334
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCC[C@H](C)OCC(=O)N1CCS(=O)(=O)C[C@@H]1c1cnn(CC)c1
InChIInChI=1S/C15H25N3O4S/c1-4-12(3)22-10-15(19)18-6-7-23(20,21)11-14(18)13-8-16-17(5-2)9-13/h8-9,12,14H,4-7,10-11H2,1-3H3/t12-,14+/m0/s1
InChIKeySDGWGANQPHYDGY-GXTWGEPZSA-N
XLogP1.02
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The IUPAC name of 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (CID 129337334) is 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.
What is the SMILES notation for 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The canonical SMILES for 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is CC[C@H](C)OCC(=O)N1CCS(=O)(=O)C[C@@H]1c1cnn(CC)c1.
What is the InChIKey of 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The InChIKey is SDGWGANQPHYDGY-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-4-12(3)22-10-15(19)18-6-7-23(20,21)11-14(18)13-8-16-17(5-2)9-13/h8-9,12,14H,4-7,10-11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone has a molecular weight of 343.45 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]oxy-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is sourced from PubChem (CID 129337334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).