4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one

C10H20N2O3S — CID 79886346

IUPAC4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one
SMILESCCCNCCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-4-6-11-7-5-8-12-9(13)10(2,3)16(12,14)15/h11H,4-8H2,1-3H3
InChIKeyVAHBROSTMLVLIM-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.33
Rot. Bonds6

About 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one

4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one (PubChem CID 79886346) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one
PubChem CID79886346
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one
SMILESCCCNCCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-4-6-11-7-5-8-12-9(13)10(2,3)16(12,14)15/h11H,4-8H2,1-3H3
InChIKeyVAHBROSTMLVLIM-UHFFFAOYSA-N
XLogP0.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.33
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

8,8-Dimethyl-1,1-dioxo-1,2,6-thiadiazocan-7-one
CID 100935290
4,4-Dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one
CID 79886261
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 113807413
2-(3-Amino-2,2-difluoropropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 114384580
2-(azetidin-1-ylsulfonyl)-N-(3,3-dimethylbutyl)-2-methylpropanamide
CID 59634338
N-[2-(dipropylsulfamoyl)ethyl]-2,2-dimethylpropanamide
CID 59692085
N-[2-(dipropylsulfamoyl)ethyl]propanamide
CID 89222621
N-ethyl-3-(propan-2-ylsulfonylamino)propanamide
CID 104430101
N-[2-(dimethylsulfamoyl)ethyl]-2-methylpropanamide
CID 106342901
2-methyl-N-[2-(methylsulfamoyl)ethyl]propanamide
CID 110292848
2,2-dimethyl-N-[3-(methylsulfamoyl)propyl]propanamide
CID 129259538
2-methyl-N-[3-(methylsulfamoyl)propyl]propanamide
CID 137429540

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one (CID 79886346) is 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one is CCCNCCCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one?
The InChIKey is VAHBROSTMLVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-4-6-11-7-5-8-12-9(13)10(2,3)16(12,14)15/h11H,4-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one has a molecular weight of 248.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,1-dioxo-2-[3-(propylamino)propyl]thiazetidin-3-one is sourced from PubChem (CID 79886346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).