(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone

C26H26N2O3S — CID 70000673

IUPAC(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1C=CS2(O)O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C26H26N2O3S/c29-26(24-7-4-8-25-23(24)13-18-32(25,30)31)28-16-14-27(15-17-28)19-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-13,18,30-31H,14-17,19H2
InChIKeyXFLSACODRAKOQZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.41
Rot. Bonds4

About (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 70000673) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID70000673
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1C=CS2(O)O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C26H26N2O3S/c29-26(24-7-4-8-25-23(24)13-18-32(25,30)31)28-16-14-27(15-17-28)19-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-13,18,30-31H,14-17,19H2
InChIKeyXFLSACODRAKOQZ-UHFFFAOYSA-N
XLogP5.41
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 70008666
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 70166958
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 17366305
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylphenyl)pyridine-2-carboxamide
CID 141328339
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377
(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
CID 9173471
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone (CID 70000673) is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone is O=C(c1cccc2c1C=CS2(O)O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XFLSACODRAKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-26(24-7-4-8-25-23(24)13-18-32(25,30)31)28-16-14-27(15-17-28)19-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-13,18,30-31H,14-17,19H2.
What are the key properties of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone?
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 446.57 g/mol, XLogP of 5.41, 4 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-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 70000673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).