azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one

C11H25N3O2S — CID 159395368

IUPACazane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
SMILESCC(C)(S)CC(=O)N1CCN(CCO)CC1.N
InChIInChI=1S/C11H22N2O2S.H3N/c1-11(2,16)9-10(15)13-5-3-12(4-6-13)7-8-14;/h14,16H,3-9H2,1-2H3;1H3
InChIKeyLMQJTYLRVMHILG-UHFFFAOYSA-N
MW263.41 g/mol
LogP0.38
Rot. Bonds4

About azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one

azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one (PubChem CID 159395368) has the molecular formula C11H25N3O2S and a molecular weight of 263.41 g/mol. Its IUPAC name is azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one.

Molecular Properties

Compound Nameazane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
PubChem CID159395368
Molecular FormulaC11H25N3O2S
Molecular Weight263.41 g/mol
Exact Mass263.17
IUPAC Nameazane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
SMILESCC(C)(S)CC(=O)N1CCN(CCO)CC1.N
InChIInChI=1S/C11H22N2O2S.H3N/c1-11(2,16)9-10(15)13-5-3-12(4-6-13)7-8-14;/h14,16H,3-9H2,1-2H3;1H3
InChIKeyLMQJTYLRVMHILG-UHFFFAOYSA-N
XLogP0.38
TPSA78.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one 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 azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
The IUPAC name of azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one (CID 159395368) is azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one.
What is the SMILES notation for azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
The canonical SMILES for azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one is CC(C)(S)CC(=O)N1CCN(CCO)CC1.N.
What is the InChIKey of azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
The InChIKey is LMQJTYLRVMHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S.H3N/c1-11(2,16)9-10(15)13-5-3-12(4-6-13)7-8-14;/h14,16H,3-9H2,1-2H3;1H3.
What are the key properties of azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one has a molecular weight of 263.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one is sourced from PubChem (CID 159395368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).