(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride

C24H25ClN2O3S — CID 70008666

IUPAC(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2c1C=CS2(O)O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H24N2O3S.ClH/c27-24(22-9-4-10-23-21(22)11-16-30(23,28)29)26-14-12-25(13-15-26)17-19-7-3-6-18-5-1-2-8-20(18)19;/h1-11,16,28-29H,12-15,17H2;1H
InChIKeyVPDLXOJJDMYVOU-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.31
Rot. Bonds3

About (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 70008666) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID70008666
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2c1C=CS2(O)O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H24N2O3S.ClH/c27-24(22-9-4-10-23-21(22)11-16-30(23,28)29)26-14-12-25(13-15-26)17-19-7-3-6-18-5-1-2-8-20(18)19;/h1-11,16,28-29H,12-15,17H2;1H
InChIKeyVPDLXOJJDMYVOU-UHFFFAOYSA-N
XLogP5.31
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone
CID 70000673
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 70008490
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122414
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
(5-methylthiophen-2-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 24549487
morpholin-4-yl-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 31695814
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384961

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride (CID 70008666) is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1cccc2c1C=CS2(O)O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is VPDLXOJJDMYVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S.ClH/c27-24(22-9-4-10-23-21(22)11-16-30(23,28)29)26-14-12-25(13-15-26)17-19-7-3-6-18-5-1-2-8-20(18)19;/h1-11,16,28-29H,12-15,17H2;1H.
What are the key properties of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 70008666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).