2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

C16H23N5O3S — CID 129338834

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)Cn2nc(C)cc2C)cn1
InChIInChI=1S/C16H23N5O3S/c1-4-19-9-14(8-17-19)15-11-25(23,24)6-5-20(15)16(22)10-21-13(3)7-12(2)18-21/h7-9,15H,4-6,10-11H2,1-3H3/t15-/m1/s1
InChIKeyVCZIJJSPHZMJGH-OAHLLOKOSA-N
MW365.46 g/mol
LogP0.71
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (PubChem CID 129338834) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
PubChem CID129338834
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)Cn2nc(C)cc2C)cn1
InChIInChI=1S/C16H23N5O3S/c1-4-19-9-14(8-17-19)15-11-25(23,24)6-5-20(15)16(22)10-21-13(3)7-12(2)18-21/h7-9,15H,4-6,10-11H2,1-3H3/t15-/m1/s1
InChIKeyVCZIJJSPHZMJGH-OAHLLOKOSA-N
XLogP0.71
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675
2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 128966044
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129335335
1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129332955
(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 129478093
(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 129330088
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129333688
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
CID 129340226
[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129335151
[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340038
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 129000119

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (CID 129338834) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)Cn2nc(C)cc2C)cn1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The InChIKey is VCZIJJSPHZMJGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-4-19-9-14(8-17-19)15-11-25(23,24)6-5-20(15)16(22)10-21-13(3)7-12(2)18-21/h7-9,15H,4-6,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone has a molecular weight of 365.46 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is sourced from PubChem (CID 129338834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).