5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole

C20H33N3S — CID 154689377

IUPAC5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole
SMILESc1cc2c(cc1SCCCCCCCCN1CCNCC1)CNC2
InChIInChI=1S/C20H33N3S/c1(3-5-11-23-12-9-21-10-13-23)2-4-6-14-24-20-8-7-18-16-22-17-19(18)15-20/h7-8,15,21-22H,1-6,9-14,16-17H2
InChIKeyZRPJWJRSRHBFFT-UHFFFAOYSA-N
MW347.57 g/mol
LogP3.63
Rot. Bonds10

About 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole

5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole (PubChem CID 154689377) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole
PubChem CID154689377
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole
SMILESc1cc2c(cc1SCCCCCCCCN1CCNCC1)CNC2
InChIInChI=1S/C20H33N3S/c1(3-5-11-23-12-9-21-10-13-23)2-4-6-14-24-20-8-7-18-16-22-17-19(18)15-20/h7-8,15,21-22H,1-6,9-14,16-17H2
InChIKeyZRPJWJRSRHBFFT-UHFFFAOYSA-N
XLogP3.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-benzyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanamine
CID 61526403
1-[[4-(Trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine
CID 117198042
(4S)-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 9861519
3-Benzyl-7-(2-piperidin-4-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 9888182
5-Methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
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CID 18732241
N-[(1,1-dioxo-1-benzothiophen-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 22092462
5-ethylsulfanyl-2,3-dihydro-1H-isoindole
CID 57753220
1-(6-Methyl-2,3-dihydro-1-benzothiophen-3-yl)piperazine
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1-[[2-(4-Methylsulfanylphenyl)phenyl]methyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole (CID 154689377) is 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole is c1cc2c(cc1SCCCCCCCCN1CCNCC1)CNC2.
What is the InChIKey of 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole?
The InChIKey is ZRPJWJRSRHBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S/c1(3-5-11-23-12-9-21-10-13-23)2-4-6-14-24-20-8-7-18-16-22-17-19(18)15-20/h7-8,15,21-22H,1-6,9-14,16-17H2.
What are the key properties of 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole?
5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole has a molecular weight of 347.57 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 154689377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).