[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone

C21H28N2O4S — CID 24817431

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone
SMILESCCCc1ccc2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1
InChIInChI=1S/C21H28N2O4S/c1-3-4-16-5-6-19-18(13-16)15(2)20(27-19)21(24)23-10-8-22(9-11-23)17-7-12-28(25,26)14-17/h5-6,13,17H,3-4,7-12,14H2,1-2H3
InChIKeyQLKLREPLZQBOIH-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.64
Rot. Bonds4

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone (PubChem CID 24817431) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone
PubChem CID24817431
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone
SMILESCCCc1ccc2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1
InChIInChI=1S/C21H28N2O4S/c1-3-4-16-5-6-19-18(13-16)15(2)20(27-19)21(24)23-10-8-22(9-11-23)17-7-12-28(25,26)14-17/h5-6,13,17H,3-4,7-12,14H2,1-2H3
InChIKeyQLKLREPLZQBOIH-UHFFFAOYSA-N
XLogP2.64
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone (CID 24817431) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone is CCCc1ccc2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
The InChIKey is QLKLREPLZQBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-4-16-5-6-19-18(13-16)15(2)20(27-19)21(24)23-10-8-22(9-11-23)17-7-12-28(25,26)14-17/h5-6,13,17H,3-4,7-12,14H2,1-2H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone has a molecular weight of 404.53 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 24817431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).