[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone

C21H28N2O5S — CID 86906949

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone
SMILESCC(C)OCc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2ccccc12
InChIInChI=1S/C21H28N2O5S/c1-15(2)27-13-18-17-5-3-4-6-19(17)28-20(18)21(24)23-10-8-22(9-11-23)16-7-12-29(25,26)14-16/h3-6,15-16H,7-14H2,1-2H3
InChIKeyAYRCNDZITKPPLL-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.30
Rot. Bonds5

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone (PubChem CID 86906949) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone
PubChem CID86906949
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone
SMILESCC(C)OCc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2ccccc12
InChIInChI=1S/C21H28N2O5S/c1-15(2)27-13-18-17-5-3-4-6-19(17)28-20(18)21(24)23-10-8-22(9-11-23)16-7-12-29(25,26)14-16/h3-6,15-16H,7-14H2,1-2H3
InChIKeyAYRCNDZITKPPLL-UHFFFAOYSA-N
XLogP2.30
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone (CID 86906949) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone is CC(C)OCc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2ccccc12.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is AYRCNDZITKPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15(2)27-13-18-17-5-3-4-6-19(17)28-20(18)21(24)23-10-8-22(9-11-23)16-7-12-29(25,26)14-16/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 420.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 86906949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).