5-(2-methylpiperazin-1-yl)sulfanylisoquinoline

C14H17N3S — CID 54134387

IUPAC5-(2-methylpiperazin-1-yl)sulfanylisoquinoline
SMILESCC1CNCCN1Sc1cccc2cnccc12
InChIInChI=1S/C14H17N3S/c1-11-9-16-7-8-17(11)18-14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
InChIKeyNWQDQKHVCLQCMG-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.54
Rot. Bonds2

About 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline

5-(2-methylpiperazin-1-yl)sulfanylisoquinoline (PubChem CID 54134387) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline.

Molecular Properties

Compound Name5-(2-methylpiperazin-1-yl)sulfanylisoquinoline
PubChem CID54134387
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name5-(2-methylpiperazin-1-yl)sulfanylisoquinoline
SMILESCC1CNCCN1Sc1cccc2cnccc12
InChIInChI=1S/C14H17N3S/c1-11-9-16-7-8-17(11)18-14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
InChIKeyNWQDQKHVCLQCMG-UHFFFAOYSA-N
XLogP2.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride
CID 171354386
(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine
CID 170445980
5-(2,6-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 63909819
5-pyrrolidin-3-ylisoquinoline
CID 82607299
N-[(3R)-pyrrolidin-3-yl]isoquinolin-5-amine
CID 44594455
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
5-(2,5-dimethylpiperazin-1-yl)isoquinoline
CID 64936926
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
CID 58080946
isoquinolin-5-yl-(3-methylpiperidin-4-yl)methanone
CID 114278955

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline?
The IUPAC name of 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline (CID 54134387) is 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline.
What is the SMILES notation for 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline?
The canonical SMILES for 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline is CC1CNCCN1Sc1cccc2cnccc12.
What is the InChIKey of 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline?
The InChIKey is NWQDQKHVCLQCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-9-16-7-8-17(11)18-14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3.
What are the key properties of 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline?
5-(2-methylpiperazin-1-yl)sulfanylisoquinoline has a molecular weight of 259.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpiperazin-1-yl)sulfanylisoquinoline is sourced from PubChem (CID 54134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).