1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone

C24H24N2O2S2 — CID 17466011

IUPAC1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCc3cccs3)CC2)cc1
InChIInChI=1S/C24H24N2O2S2/c1-18(27)19-8-10-20(11-9-19)25-12-14-26(15-13-25)24(28)22-6-2-3-7-23(22)30-17-21-5-4-16-29-21/h2-11,16H,12-15,17H2,1H3
InChIKeyIPUVKLGGVYIZII-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 17466011) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID17466011
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCc3cccs3)CC2)cc1
InChIInChI=1S/C24H24N2O2S2/c1-18(27)19-8-10-20(11-9-19)25-12-14-26(15-13-25)24(28)22-6-2-3-7-23(22)30-17-21-5-4-16-29-21/h2-11,16H,12-15,17H2,1H3
InChIKeyIPUVKLGGVYIZII-UHFFFAOYSA-N
XLogP5.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18205229
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone (CID 17466011) is 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCc3cccs3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is IPUVKLGGVYIZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-18(27)19-8-10-20(11-9-19)25-12-14-26(15-13-25)24(28)22-6-2-3-7-23(22)30-17-21-5-4-16-29-21/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 436.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 17466011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).