1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one

C16H24N2O3S — CID 87028590

IUPAC1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIInChI=1S/C16H24N2O3S/c1-4-22-10-5-15(19)17-6-8-18(9-7-17)16(20)14-11-12(2)21-13(14)3/h11H,4-10H2,1-3H3
InChIKeyCIFKTYFKBPZDFP-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.32
Rot. Bonds5

About 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one

1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one (PubChem CID 87028590) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
PubChem CID87028590
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIInChI=1S/C16H24N2O3S/c1-4-22-10-5-15(19)17-6-8-18(9-7-17)16(20)14-11-12(2)21-13(14)3/h11H,4-10H2,1-3H3
InChIKeyCIFKTYFKBPZDFP-UHFFFAOYSA-N
XLogP2.32
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one (CID 87028590) is 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one is CCSCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1.
What is the InChIKey of 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
The InChIKey is CIFKTYFKBPZDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-4-22-10-5-15(19)17-6-8-18(9-7-17)16(20)14-11-12(2)21-13(14)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one has a molecular weight of 324.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one is sourced from PubChem (CID 87028590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).