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

C15H22N2O3S — CID 79875083

IUPAC4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one
SMILESCCCNC(C)c1ccccc1N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H22N2O3S/c1-5-10-16-11(2)12-8-6-7-9-13(12)17-14(18)15(3,4)21(17,19)20/h6-9,11,16H,5,10H2,1-4H3
InChIKeyJNWPDXAPMYSSHR-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.20
Rot. Bonds5

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

4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one (PubChem CID 79875083) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one
PubChem CID79875083
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one
SMILESCCCNC(C)c1ccccc1N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H22N2O3S/c1-5-10-16-11(2)12-8-6-7-9-13(12)17-14(18)15(3,4)21(17,19)20/h6-9,11,16H,5,10H2,1-4H3
InChIKeyJNWPDXAPMYSSHR-UHFFFAOYSA-N
XLogP2.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]propan-1-amine
CID 63409223
3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60792685
N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
CID 43284031
N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79678785
N-[1-(2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43284758
N-[1-[2-(3-propan-2-ylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62489000
N-[1-[2-(3-methylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43542240
N-[1-[2-(2-ethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43562783
N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62129571
N-[1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61238667
2-[3-[1-(ethylamino)ethyl]phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79876298

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one (CID 79875083) is 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one is CCCNC(C)c1ccccc1N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one?
The InChIKey is JNWPDXAPMYSSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-10-16-11(2)12-8-6-7-9-13(12)17-14(18)15(3,4)21(17,19)20/h6-9,11,16H,5,10H2,1-4H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one has a molecular weight of 310.42 g/mol, XLogP of 2.20, 5 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-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one is sourced from PubChem (CID 79875083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).