2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide

C11H16N4O2S — CID 63340423

IUPAC2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccon2)CC1
InChIInChI=1S/C11H16N4O2S/c1-8(10(12)18)14-3-5-15(6-4-14)11(16)9-2-7-17-13-9/h2,7-8H,3-6H2,1H3,(H2,12,18)
InChIKeyKIAPTHBHIAZVLB-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.11
Rot. Bonds3

About 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide

2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide (PubChem CID 63340423) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
PubChem CID63340423
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccon2)CC1
InChIInChI=1S/C11H16N4O2S/c1-8(10(12)18)14-3-5-15(6-4-14)11(16)9-2-7-17-13-9/h2,7-8H,3-6H2,1H3,(H2,12,18)
InChIKeyKIAPTHBHIAZVLB-UHFFFAOYSA-N
XLogP0.11
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide (CID 63340423) is 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2ccon2)CC1.
What is the InChIKey of 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is KIAPTHBHIAZVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-8(10(12)18)14-3-5-15(6-4-14)11(16)9-2-7-17-13-9/h2,7-8H,3-6H2,1H3,(H2,12,18).
What are the key properties of 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide?
2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 268.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63340423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).