1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one

C14H26N2O3S — CID 161479319

IUPAC1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCC2CCCCS2(=O)=O)CCN1
InChIInChI=1S/C14H26N2O3S/c1-14(2)11-16(9-8-15-14)13(17)7-6-12-5-3-4-10-20(12,18)19/h12,15H,3-11H2,1-2H3
InChIKeyWEDLHRGGJRITHX-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.94
Rot. Bonds3

About 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one

1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one (PubChem CID 161479319) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one
PubChem CID161479319
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCC2CCCCS2(=O)=O)CCN1
InChIInChI=1S/C14H26N2O3S/c1-14(2)11-16(9-8-15-14)13(17)7-6-12-5-3-4-10-20(12,18)19/h12,15H,3-11H2,1-2H3
InChIKeyWEDLHRGGJRITHX-UHFFFAOYSA-N
XLogP0.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one?
The IUPAC name of 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one (CID 161479319) is 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one?
The canonical SMILES for 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one is CC1(C)CN(C(=O)CCC2CCCCS2(=O)=O)CCN1.
What is the InChIKey of 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one?
The InChIKey is WEDLHRGGJRITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-14(2)11-16(9-8-15-14)13(17)7-6-12-5-3-4-10-20(12,18)19/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one?
1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one has a molecular weight of 302.44 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpiperazin-1-yl)-3-(1,1-dioxothian-2-yl)propan-1-one is sourced from PubChem (CID 161479319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).