1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione

C16H21NO3S — CID 71921884

IUPAC1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione
SMILESCC1(C)CN(C(=O)CCC(=O)c2ccccc2)CCS1=O
InChIInChI=1S/C16H21NO3S/c1-16(2)12-17(10-11-21(16)20)15(19)9-8-14(18)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyLKHHUNZECFXMGY-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.02
Rot. Bonds4

About 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione

1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione (PubChem CID 71921884) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione
PubChem CID71921884
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione
SMILESCC1(C)CN(C(=O)CCC(=O)c2ccccc2)CCS1=O
InChIInChI=1S/C16H21NO3S/c1-16(2)12-17(10-11-21(16)20)15(19)9-8-14(18)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyLKHHUNZECFXMGY-UHFFFAOYSA-N
XLogP2.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110025751
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one
CID 99714023
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 121142455
1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione
CID 56926335
(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72847084
1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168142
1-(4-ethylpiperazin-1-yl)-4-(4-phenylphenyl)butane-1,4-dione
CID 71102379
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110612359

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione (CID 71921884) is 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione is CC1(C)CN(C(=O)CCC(=O)c2ccccc2)CCS1=O.
What is the InChIKey of 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione?
The InChIKey is LKHHUNZECFXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2)12-17(10-11-21(16)20)15(19)9-8-14(18)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione?
1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione has a molecular weight of 307.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 71921884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).