N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid

C24H26N4O8S — CID 71780571

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2nc(-c3ccco3)cs2)CC1)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIInChI=1S/C22H24N4O4S.C2H2O4/c27-21(23-16-3-4-19-20(12-16)30-11-10-29-19)13-25-5-7-26(8-6-25)14-22-24-17(15-31-22)18-2-1-9-28-18;3-1(4)2(5)6/h1-4,9,12,15H,5-8,10-11,13-14H2,(H,23,27);(H,3,4)(H,5,6)
InChIKeyUVAWEDCURHLKAZ-UHFFFAOYSA-N
MW530.56 g/mol
LogP2.09
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid (PubChem CID 71780571) has the molecular formula C24H26N4O8S and a molecular weight of 530.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
PubChem CID71780571
Molecular FormulaC24H26N4O8S
Molecular Weight530.56 g/mol
Exact Mass530.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2nc(-c3ccco3)cs2)CC1)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIInChI=1S/C22H24N4O4S.C2H2O4/c27-21(23-16-3-4-19-20(12-16)30-11-10-29-19)13-25-5-7-26(8-6-25)14-22-24-17(15-31-22)18-2-1-9-28-18;3-1(4)2(5)6/h1-4,9,12,15H,5-8,10-11,13-14H2,(H,23,27);(H,3,4)(H,5,6)
InChIKeyUVAWEDCURHLKAZ-UHFFFAOYSA-N
XLogP2.09
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid (CID 71780571) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid is O=C(CN1CCN(Cc2nc(-c3ccco3)cs2)CC1)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid?
The InChIKey is UVAWEDCURHLKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S.C2H2O4/c27-21(23-16-3-4-19-20(12-16)30-11-10-29-19)13-25-5-7-26(8-6-25)14-22-24-17(15-31-22)18-2-1-9-28-18;3-1(4)2(5)6/h1-4,9,12,15H,5-8,10-11,13-14H2,(H,23,27);(H,3,4)(H,5,6).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid has a molecular weight of 530.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid is sourced from PubChem (CID 71780571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).