(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone

C23H21FN2O2S2 — CID 38388557

IUPAC(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2SCc2cccs2)CC1
InChIInChI=1S/C23H21FN2O2S2/c24-18-9-7-17(8-10-18)22(27)25-11-13-26(14-12-25)23(28)20-5-1-2-6-21(20)30-16-19-4-3-15-29-19/h1-10,15H,11-14,16H2
InChIKeyZIVJMHOURDUSAF-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.78
Rot. Bonds5

About (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone

(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 38388557) has the molecular formula C23H21FN2O2S2 and a molecular weight of 440.57 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
PubChem CID38388557
Molecular FormulaC23H21FN2O2S2
Molecular Weight440.57 g/mol
Exact Mass440.10
IUPAC Name(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2SCc2cccs2)CC1
InChIInChI=1S/C23H21FN2O2S2/c24-18-9-7-17(8-10-18)22(27)25-11-13-26(14-12-25)23(28)20-5-1-2-6-21(20)30-16-19-4-3-15-29-19/h1-10,15H,11-14,16H2
InChIKeyZIVJMHOURDUSAF-UHFFFAOYSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17439879
[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
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone (CID 38388557) is (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2SCc2cccs2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is ZIVJMHOURDUSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S2/c24-18-9-7-17(8-10-18)22(27)25-11-13-26(14-12-25)23(28)20-5-1-2-6-21(20)30-16-19-4-3-15-29-19/h1-10,15H,11-14,16H2.
What are the key properties of (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 440.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 38388557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).