1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid

C27H33N3O6S — CID 46905441

IUPAC1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid
SMILESO=C(O)CCC(=O)O.O=C1CCCCN1Cc1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1
InChIInChI=1S/C23H27N3O2S.C4H6O4/c27-22-6-1-2-10-26(22)17-20-8-7-19(29-20)16-24-11-13-25(14-12-24)21-5-3-4-18-9-15-28-23(18)21;5-3(6)1-2-4(7)8/h3-5,7-9,15H,1-2,6,10-14,16-17H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyPMPLOSPNQINPEO-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.26
Rot. Bonds8

About 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid

1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid (PubChem CID 46905441) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid.

Molecular Properties

Compound Name1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid
PubChem CID46905441
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid
SMILESO=C(O)CCC(=O)O.O=C1CCCCN1Cc1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1
InChIInChI=1S/C23H27N3O2S.C4H6O4/c27-22-6-1-2-10-26(22)17-20-8-7-19(29-20)16-24-11-13-25(14-12-24)21-5-3-4-18-9-15-28-23(18)21;5-3(6)1-2-4(7)8/h3-5,7-9,15H,1-2,6,10-14,16-17H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyPMPLOSPNQINPEO-UHFFFAOYSA-N
XLogP4.26
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid?
The IUPAC name of 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid (CID 46905441) is 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid.
What is the SMILES notation for 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid?
The canonical SMILES for 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid is O=C(O)CCC(=O)O.O=C1CCCCN1Cc1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1.
What is the InChIKey of 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid?
The InChIKey is PMPLOSPNQINPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.C4H6O4/c27-22-6-1-2-10-26(22)17-20-8-7-19(29-20)16-24-11-13-25(14-12-24)21-5-3-4-18-9-15-28-23(18)21;5-3(6)1-2-4(7)8/h3-5,7-9,15H,1-2,6,10-14,16-17H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid?
1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid has a molecular weight of 527.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one;butanedioic acid is sourced from PubChem (CID 46905441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).