3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine

C12H25N3O2S — CID 54914507

IUPAC3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
SMILESCC(CN)CN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H25N3O2S/c1-11(8-13)9-14-3-5-15(6-4-14)12-2-7-18(16,17)10-12/h11-12H,2-10,13H2,1H3
InChIKeyHBBMHFHRNNOVEV-UHFFFAOYSA-N
MW275.42 g/mol
LogP-0.61
Rot. Bonds4

About 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine

3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine (PubChem CID 54914507) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
PubChem CID54914507
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
SMILESCC(CN)CN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H25N3O2S/c1-11(8-13)9-14-3-5-15(6-4-14)12-2-7-18(16,17)10-12/h11-12H,2-10,13H2,1H3
InChIKeyHBBMHFHRNNOVEV-UHFFFAOYSA-N
XLogP-0.61
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine (CID 54914507) is 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine is CC(CN)CN1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine?
The InChIKey is HBBMHFHRNNOVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-11(8-13)9-14-3-5-15(6-4-14)12-2-7-18(16,17)10-12/h11-12H,2-10,13H2,1H3.
What are the key properties of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine?
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine has a molecular weight of 275.42 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 54914507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).