4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one

C11H22N2O3S — CID 79886345

IUPAC4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one
SMILESCCCNCC(C)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H22N2O3S/c1-5-6-12-7-9(2)8-13-10(14)11(3,4)17(13,15)16/h9,12H,5-8H2,1-4H3
InChIKeyPUAXRTYZFCTXPA-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.57
Rot. Bonds6

About 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one

4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one (PubChem CID 79886345) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one
PubChem CID79886345
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one
SMILESCCCNCC(C)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H22N2O3S/c1-5-6-12-7-9(2)8-13-10(14)11(3,4)17(13,15)16/h9,12H,5-8H2,1-4H3
InChIKeyPUAXRTYZFCTXPA-UHFFFAOYSA-N
XLogP0.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
1-ethylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 142751673
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 113807413
N-[2-(ethylsulfonylamino)ethyl]-2-methylpropanamide
CID 57561784
2-methyl-N-[2-(propan-2-ylsulfonylamino)ethyl]propanamide
CID 57959380
N-[(1-acetylazetidin-3-yl)methyl]methanesulfonamide
CID 59268329
2-(azetidin-1-ylsulfonyl)-N-(3,3-dimethylbutyl)-2-methylpropanamide
CID 59634338
N-[2-(dipropylsulfamoyl)ethyl]-2,2-dimethylpropanamide
CID 59692085
2-methyl-N-(2-sulfamoylethyl)propanamide
CID 61068848
2-methyl-N-(1-methylsulfonylazetidin-3-yl)propanamide
CID 70852288
N-[2-(dipropylsulfamoyl)ethyl]propanamide
CID 89222621
N-methyl-1-(methylsulfonyl)azetidine-3-carboxamide
CID 90513045

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one (CID 79886345) is 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one is CCCNCC(C)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one?
The InChIKey is PUAXRTYZFCTXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-6-12-7-9(2)8-13-10(14)11(3,4)17(13,15)16/h9,12H,5-8H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one?
4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one has a molecular weight of 262.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[2-methyl-3-(propylamino)propyl]-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).