1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine

C21H24N4OS — CID 56584355

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine
SMILESc1cc(-c2ccn(CN3CCN(Cc4ccc5c(c4)CCO5)CC3)n2)cs1
InChIInChI=1S/C21H24N4OS/c1-2-21-18(4-11-26-21)13-17(1)14-23-7-9-24(10-8-23)16-25-6-3-20(22-25)19-5-12-27-15-19/h1-3,5-6,12-13,15H,4,7-11,14,16H2
InChIKeyXTWDTGASPCQAFK-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.32
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine (PubChem CID 56584355) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine
PubChem CID56584355
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine
SMILESc1cc(-c2ccn(CN3CCN(Cc4ccc5c(c4)CCO5)CC3)n2)cs1
InChIInChI=1S/C21H24N4OS/c1-2-21-18(4-11-26-21)13-17(1)14-23-7-9-24(10-8-23)16-25-6-3-20(22-25)19-5-12-27-15-19/h1-3,5-6,12-13,15H,4,7-11,14,16H2
InChIKeyXTWDTGASPCQAFK-UHFFFAOYSA-N
XLogP3.32
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine (CID 56584355) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine is c1cc(-c2ccn(CN3CCN(Cc4ccc5c(c4)CCO5)CC3)n2)cs1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine?
The InChIKey is XTWDTGASPCQAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-21-18(4-11-26-21)13-17(1)14-23-7-9-24(10-8-23)16-25-6-3-20(22-25)19-5-12-27-15-19/h1-3,5-6,12-13,15H,4,7-11,14,16H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine has a molecular weight of 380.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine is sourced from PubChem (CID 56584355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).