2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole

C24H31N3OS2 — CID 24949858

IUPAC2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H31N3OS2/c1-28-22-12-6-5-11-21(22)27-17-15-26(16-18-27)14-8-2-3-9-19-29-24-25-20-10-4-7-13-23(20)30-24/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyAZRTYWLFALZEFH-UHFFFAOYSA-N
MW441.67 g/mol
LogP5.78
Rot. Bonds10

About 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole (PubChem CID 24949858) has the molecular formula C24H31N3OS2 and a molecular weight of 441.67 g/mol. Its IUPAC name is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole
PubChem CID24949858
Molecular FormulaC24H31N3OS2
Molecular Weight441.67 g/mol
Exact Mass441.19
IUPAC Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H31N3OS2/c1-28-22-12-6-5-11-21(22)27-17-15-26(16-18-27)14-8-2-3-9-19-29-24-25-20-10-4-7-13-23(20)30-24/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyAZRTYWLFALZEFH-UHFFFAOYSA-N
XLogP5.78
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)methanol
CID 11211303
2-{4-[2-(Azepan-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11257168
1-{2-[4-(Benzothiazol-2-yloxy)-phenoxy]-ethyl}-piperidin-4-ol
CID 11303210
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11484587
2-{4-[2-(Piperidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 24901580
4-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}morpholine
CID 24901583
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-amine
CID 24901585
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzothiazole
CID 24949690
2-{4-[3-(Piperidin-1-yl)propoxy]phenoxy}-1,3-benzothiazole
CID 24901594

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole (CID 24949858) is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole is COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole?
The InChIKey is AZRTYWLFALZEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2/c1-28-22-12-6-5-11-21(22)27-17-15-26(16-18-27)14-8-2-3-9-19-29-24-25-20-10-4-7-13-23(20)30-24/h4-7,10-13H,2-3,8-9,14-19H2,1H3.
What are the key properties of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole?
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole has a molecular weight of 441.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 24949858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).