1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C17H19N3O5S — CID 129341517

IUPAC1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cccc3c2OCO3)cn1
InChIInChI=1S/C17H19N3O5S/c1-2-19-9-12(8-18-19)14-10-26(22,23)7-6-20(14)17(21)13-4-3-5-15-16(13)25-11-24-15/h3-5,8-9,14H,2,6-7,10-11H2,1H3/t14-/m0/s1
InChIKeyYYMZPOFGSBFQBS-AWEZNQCLSA-N
MW377.42 g/mol
LogP1.24
Rot. Bonds3

About 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129341517) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID129341517
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cccc3c2OCO3)cn1
InChIInChI=1S/C17H19N3O5S/c1-2-19-9-12(8-18-19)14-10-26(22,23)7-6-20(14)17(21)13-4-3-5-15-16(13)25-11-24-15/h3-5,8-9,14H,2,6-7,10-11H2,1H3/t14-/m0/s1
InChIKeyYYMZPOFGSBFQBS-AWEZNQCLSA-N
XLogP1.24
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 129341517) is 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cccc3c2OCO3)cn1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is YYMZPOFGSBFQBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-2-19-9-12(8-18-19)14-10-26(22,23)7-6-20(14)17(21)13-4-3-5-15-16(13)25-11-24-15/h3-5,8-9,14H,2,6-7,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 377.42 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).