2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene

C19H31N3S — CID 88711286

IUPAC2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene
SMILESCN1CCN(CCCCCCS2=c3ccccc3=CCN2)CC1
InChIInChI=1S/C19H31N3S/c1-21-13-15-22(16-14-21)12-6-2-3-7-17-23-19-9-5-4-8-18(19)10-11-20-23/h4-5,8-10,20H,2-3,6-7,11-17H2,1H3
InChIKeyHPBPGVZEMMTICO-UHFFFAOYSA-N
MW333.54 g/mol
LogP2.31
Rot. Bonds7

About 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene

2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene (PubChem CID 88711286) has the molecular formula C19H31N3S and a molecular weight of 333.54 g/mol. Its IUPAC name is 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene.

Molecular Properties

Compound Name2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene
PubChem CID88711286
Molecular FormulaC19H31N3S
Molecular Weight333.54 g/mol
Exact Mass333.22
IUPAC Name2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene
SMILESCN1CCN(CCCCCCS2=c3ccccc3=CCN2)CC1
InChIInChI=1S/C19H31N3S/c1-21-13-15-22(16-14-21)12-6-2-3-7-17-23-19-9-5-4-8-18(19)10-11-20-23/h4-5,8-10,20H,2-3,6-7,11-17H2,1H3
InChIKeyHPBPGVZEMMTICO-UHFFFAOYSA-N
XLogP2.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene?
The IUPAC name of 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene (CID 88711286) is 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene.
What is the SMILES notation for 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene?
The canonical SMILES for 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene is CN1CCN(CCCCCCS2=c3ccccc3=CCN2)CC1.
What is the InChIKey of 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene?
The InChIKey is HPBPGVZEMMTICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-21-13-15-22(16-14-21)12-6-2-3-7-17-23-19-9-5-4-8-18(19)10-11-20-23/h4-5,8-10,20H,2-3,6-7,11-17H2,1H3.
What are the key properties of 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene?
2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene has a molecular weight of 333.54 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperazin-1-yl)hexyl]-2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraene is sourced from PubChem (CID 88711286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).