1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone

C17H22N2O3S — CID 2970230

IUPAC1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H22N2O3S/c20-16(13-23-14-5-2-1-3-6-14)18-8-10-19(11-9-18)17(21)15-7-4-12-22-15/h1-3,5-6,15H,4,7-13H2
InChIKeyYGTNMNVBQOKSKF-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.63
Rot. Bonds4

About 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 2970230) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID2970230
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H22N2O3S/c20-16(13-23-14-5-2-1-3-6-14)18-8-10-19(11-9-18)17(21)15-7-4-12-22-15/h1-3,5-6,15H,4,7-13H2
InChIKeyYGTNMNVBQOKSKF-UHFFFAOYSA-N
XLogP1.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone (CID 2970230) is 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is YGTNMNVBQOKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16(13-23-14-5-2-1-3-6-14)18-8-10-19(11-9-18)17(21)15-7-4-12-22-15/h1-3,5-6,15H,4,7-13H2.
What are the key properties of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 334.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 2970230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).