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

C13H18F3N3O4S — CID 129332955

IUPAC1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O4S/c1-2-18-6-10(5-17-18)11-8-24(21,22)4-3-19(11)12(20)7-23-9-13(14,15)16/h5-6,11H,2-4,7-9H2,1H3/t11-/m1/s1
InChIKeyLNTBOBOLJWROQX-LLVKDONJSA-N
MW369.37 g/mol
LogP0.78
Rot. Bonds5

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

1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 129332955) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID129332955
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC Name1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O4S/c1-2-18-6-10(5-17-18)11-8-24(21,22)4-3-19(11)12(20)7-23-9-13(14,15)16/h5-6,11H,2-4,7-9H2,1H3/t11-/m1/s1
InChIKeyLNTBOBOLJWROQX-LLVKDONJSA-N
XLogP0.78
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1-Ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129000085
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129332956
1-[3-(1-Ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one
CID 166417428
(4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70710893
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742760
(4aS*,7aR*)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70748551
3-(1-Ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
CID 121526100
4-[2-(2-Methylpropoxy)ethyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
CID 121538609
(3R)-4-[2-(2-methylpropoxy)ethyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
CID 124744326
(3S)-4-[2-(2-methylpropoxy)ethyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
CID 124744327
(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
CID 124854144
(3S)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
CID 124854145

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 129332955) is 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)COCC(F)(F)F)cn1.
What is the InChIKey of 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is LNTBOBOLJWROQX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-2-18-6-10(5-17-18)11-8-24(21,22)4-3-19(11)12(20)7-23-9-13(14,15)16/h5-6,11H,2-4,7-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 369.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 129332955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).