phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone

C25H24N2O2S — CID 112792143

IUPACphenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C25H24N2O2S/c28-24(21-7-3-1-4-8-21)26-15-17-27(18-16-26)25(29)22-13-11-20(12-14-22)19-30-23-9-5-2-6-10-23/h1-14H,15-19H2
InChIKeyCKUBNHLQJSSCCR-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.58
Rot. Bonds5

About phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone

phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 112792143) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID112792143
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Namephenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C25H24N2O2S/c28-24(21-7-3-1-4-8-21)26-15-17-27(18-16-26)25(29)22-13-11-20(12-14-22)19-30-23-9-5-2-6-10-23/h1-14H,15-19H2
InChIKeyCKUBNHLQJSSCCR-UHFFFAOYSA-N
XLogP4.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone (CID 112792143) is phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.
What is the InChIKey of phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is CKUBNHLQJSSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c28-24(21-7-3-1-4-8-21)26-15-17-27(18-16-26)25(29)22-13-11-20(12-14-22)19-30-23-9-5-2-6-10-23/h1-14H,15-19H2.
What are the key properties of phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone?
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 416.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 112792143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).