2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole

C25H27N3S — CID 89232133

IUPAC2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole
SMILESc1ccc(N2CCN(Cc3ccc(SN4Cc5ccccc5C4)cc3)CC2)cc1
InChIInChI=1S/C25H27N3S/c1-2-8-24(9-3-1)27-16-14-26(15-17-27)18-21-10-12-25(13-11-21)29-28-19-22-6-4-5-7-23(22)20-28/h1-13H,14-20H2
InChIKeyBIGRCVDWJUFDPS-UHFFFAOYSA-N
MW401.58 g/mol
LogP5.03
Rot. Bonds5

About 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole

2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole (PubChem CID 89232133) has the molecular formula C25H27N3S and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole
PubChem CID89232133
Molecular FormulaC25H27N3S
Molecular Weight401.58 g/mol
Exact Mass401.19
IUPAC Name2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole
SMILESc1ccc(N2CCN(Cc3ccc(SN4Cc5ccccc5C4)cc3)CC2)cc1
InChIInChI=1S/C25H27N3S/c1-2-8-24(9-3-1)27-16-14-26(15-17-27)18-21-10-12-25(13-11-21)29-28-19-22-6-4-5-7-23(22)20-28/h1-13H,14-20H2
InChIKeyBIGRCVDWJUFDPS-UHFFFAOYSA-N
XLogP5.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 145471452
4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,2-diol
CID 118737764
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-phenyl-4-[(1-phenylpyrrol-3-yl)methyl]piperazine
CID 10567507
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole?
The IUPAC name of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole (CID 89232133) is 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole?
The canonical SMILES for 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole is c1ccc(N2CCN(Cc3ccc(SN4Cc5ccccc5C4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole?
The InChIKey is BIGRCVDWJUFDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3S/c1-2-8-24(9-3-1)27-16-14-26(15-17-27)18-21-10-12-25(13-11-21)29-28-19-22-6-4-5-7-23(22)20-28/h1-13H,14-20H2.
What are the key properties of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole?
2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole has a molecular weight of 401.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfanyl-1,3-dihydroisoindole is sourced from PubChem (CID 89232133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).