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

C22H27N3OS2 — CID 24949857

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H27N3OS2/c1-26-20-10-4-3-9-19(20)25-15-13-24(14-16-25)12-6-7-17-27-22-23-18-8-2-5-11-21(18)28-22/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyISSGVAQXZMSDSW-UHFFFAOYSA-N
MW413.61 g/mol
LogP5.00
Rot. Bonds8

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

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole (PubChem CID 24949857) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole
PubChem CID24949857
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H27N3OS2/c1-26-20-10-4-3-9-19(20)25-15-13-24(14-16-25)12-6-7-17-27-22-23-18-8-2-5-11-21(18)28-22/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyISSGVAQXZMSDSW-UHFFFAOYSA-N
XLogP5.00
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole (CID 24949857) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole is COc1ccccc1N1CCN(CCCCSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole?
The InChIKey is ISSGVAQXZMSDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-26-20-10-4-3-9-19(20)25-15-13-24(14-16-25)12-6-7-17-27-22-23-18-8-2-5-11-21(18)28-22/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole has a molecular weight of 413.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 24949857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).