[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride

C23H28ClN3O2S — CID 45262080

IUPAC[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1)N1CCCCC1
InChIInChI=1S/C23H27N3O2S.ClH/c27-23(26-10-2-1-3-11-26)21-8-7-19(29-21)17-24-12-14-25(15-13-24)20-6-4-5-18-9-16-28-22(18)20;/h4-9,16H,1-3,10-15,17H2;1H
InChIKeyYGLIUTRVNRHXPM-UHFFFAOYSA-N
MW446.02 g/mol
LogP4.86
Rot. Bonds4

About [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride

[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 45262080) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride
PubChem CID45262080
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1)N1CCCCC1
InChIInChI=1S/C23H27N3O2S.ClH/c27-23(26-10-2-1-3-11-26)21-8-7-19(29-21)17-24-12-14-25(15-13-24)20-6-4-5-18-9-16-28-22(18)20;/h4-9,16H,1-3,10-15,17H2;1H
InChIKeyYGLIUTRVNRHXPM-UHFFFAOYSA-N
XLogP4.86
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride?
The IUPAC name of [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride (CID 45262080) is [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride is Cl.O=C(c1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1)N1CCCCC1.
What is the InChIKey of [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride?
The InChIKey is YGLIUTRVNRHXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.ClH/c27-23(26-10-2-1-3-11-26)21-8-7-19(29-21)17-24-12-14-25(15-13-24)20-6-4-5-18-9-16-28-22(18)20;/h4-9,16H,1-3,10-15,17H2;1H.
What are the key properties of [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride?
[5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 446.02 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(1-benzofuran-7-yl)piperazin-1-yl]methyl]thiophen-2-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 45262080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).