1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone

C15H25N3O3S — CID 146141517

IUPAC1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone
SMILESCCn1ccc(CC(=O)N2CCS(=O)(=O)CC2C(C)(C)C)n1
InChIInChI=1S/C15H25N3O3S/c1-5-17-7-6-12(16-17)10-14(19)18-8-9-22(20,21)11-13(18)15(2,3)4/h6-7,13H,5,8-11H2,1-4H3
InChIKeyBMPSUNYUPKNUSV-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.12
Rot. Bonds3

About 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone

1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone (PubChem CID 146141517) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone
PubChem CID146141517
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone
SMILESCCn1ccc(CC(=O)N2CCS(=O)(=O)CC2C(C)(C)C)n1
InChIInChI=1S/C15H25N3O3S/c1-5-17-7-6-12(16-17)10-14(19)18-8-9-22(20,21)11-13(18)15(2,3)4/h6-7,13H,5,8-11H2,1-4H3
InChIKeyBMPSUNYUPKNUSV-UHFFFAOYSA-N
XLogP1.12
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone with MolForge

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Related Compounds

1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(furan-3-yl)ethanone
CID 138051244
1-[2-(1-ethylpyrazol-3-yl)acetyl]piperidine-2-carboxamide
CID 136549864
2-(1-ethylpyrazol-3-yl)acetamide
CID 130626486
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 129338834
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882210
2-(1-ethylpyrazol-3-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 136549871
2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 128966044
3-tert-butyl-4-methyl-1,4-thiazinane 1,1-dioxide
CID 90181177
N-[1-[(3R)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-1-ethylpyrazole-3-carboxamide
CID 129357405
3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine
CID 144584790

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone (CID 146141517) is 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone is CCn1ccc(CC(=O)N2CCS(=O)(=O)CC2C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone?
The InChIKey is BMPSUNYUPKNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-5-17-7-6-12(16-17)10-14(19)18-8-9-22(20,21)11-13(18)15(2,3)4/h6-7,13H,5,8-11H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone?
1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone has a molecular weight of 327.45 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-ethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 146141517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).