1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine

C27H30N2S2 — CID 127026896

IUPAC1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine
SMILESc1ccc(CN2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIInChI=1S/C27H30N2S2/c1-4-10-23(11-5-1)20-28-16-18-29(19-17-28)21-26-22-30-27(31-26,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26H,16-22H2
InChIKeySOSAYRMXFLVLKA-UHFFFAOYSA-N
MW446.69 g/mol
LogP5.55
Rot. Bonds6

About 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine

1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine (PubChem CID 127026896) has the molecular formula C27H30N2S2 and a molecular weight of 446.69 g/mol. Its IUPAC name is 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine
PubChem CID127026896
Molecular FormulaC27H30N2S2
Molecular Weight446.69 g/mol
Exact Mass446.19
IUPAC Name1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine
SMILESc1ccc(CN2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIInChI=1S/C27H30N2S2/c1-4-10-23(11-5-1)20-28-16-18-29(19-17-28)21-26-22-30-27(31-26,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26H,16-22H2
InChIKeySOSAYRMXFLVLKA-UHFFFAOYSA-N
XLogP5.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cinnarizine
CID 1547484
(E)-1-Benzhydryl-4-cinnamylpiperazine
CID 1615336
1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine
CID 2761
1-(2-((Bis(4-fluorophenyl)methyl)thio)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389493
1-(2-(Benzhydrylthio)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389497
1-(2-(Benzhydrylsulfinyl)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389499
4-(4-Biphenylylmethyl)thiomorpholine
CID 792663
(4-Benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
CID 2209505
1-Benzhydryl-4-(3-phenylpropyl)piperazine
CID 12563605
1-Benzhydryl-4-(2-phenylethyl)piperazine
CID 71411866
4-Benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine
CID 127026895
1-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 134132941

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine (CID 127026896) is 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine is c1ccc(CN2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine?
The InChIKey is SOSAYRMXFLVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2S2/c1-4-10-23(11-5-1)20-28-16-18-29(19-17-28)21-26-22-30-27(31-26,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26H,16-22H2.
What are the key properties of 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine?
1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine has a molecular weight of 446.69 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine is sourced from PubChem (CID 127026896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).