(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone

C12H19N3O3S — CID 71854764

IUPAC(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)cn1
InChIInChI=1S/C12H19N3O3S/c1-4-15-8-10(7-13-15)11(16)14-5-6-19(17,18)12(2,3)9-14/h7-8H,4-6,9H2,1-3H3
InChIKeyQUBDXCNVYYICJI-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.55
Rot. Bonds2

About (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone

(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone (PubChem CID 71854764) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone
PubChem CID71854764
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)cn1
InChIInChI=1S/C12H19N3O3S/c1-4-15-8-10(7-13-15)11(16)14-5-6-19(17,18)12(2,3)9-14/h7-8H,4-6,9H2,1-3H3
InChIKeyQUBDXCNVYYICJI-UHFFFAOYSA-N
XLogP0.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone (CID 71854764) is (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)cn1.
What is the InChIKey of (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is QUBDXCNVYYICJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-15-8-10(7-13-15)11(16)14-5-6-19(17,18)12(2,3)9-14/h7-8H,4-6,9H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone?
(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 285.37 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 71854764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).