[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C16H25N3O4S — CID 129335151

IUPAC[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCC[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)O1
InChIInChI=1S/C16H25N3O4S/c1-3-13-5-6-15(23-13)16(20)19-7-8-24(21,22)11-14(19)12-9-17-18(4-2)10-12/h9-10,13-15H,3-8,11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyOTTYSTGAGPDGQH-RBSFLKMASA-N
MW355.46 g/mol
LogP1.16
Rot. Bonds4

About [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129335151) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID129335151
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCC[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)O1
InChIInChI=1S/C16H25N3O4S/c1-3-13-5-6-15(23-13)16(20)19-7-8-24(21,22)11-14(19)12-9-17-18(4-2)10-12/h9-10,13-15H,3-8,11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyOTTYSTGAGPDGQH-RBSFLKMASA-N
XLogP1.16
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 129335151) is [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is CC[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)O1.
What is the InChIKey of [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is OTTYSTGAGPDGQH-RBSFLKMASA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-3-13-5-6-15(23-13)16(20)19-7-8-24(21,22)11-14(19)12-9-17-18(4-2)10-12/h9-10,13-15H,3-8,11H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129335151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).