5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole

C22H27N3O2S — CID 56597637

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3scnc3c2)CC1
InChIInChI=1S/C22H27N3O2S/c1-26-21-7-3-2-6-20(21)25-13-11-24(12-14-25)10-4-5-15-27-18-8-9-22-19(16-18)23-17-28-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeySZTHJRLWJXYLME-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.29
Rot. Bonds8

About 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole (PubChem CID 56597637) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole
PubChem CID56597637
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3scnc3c2)CC1
InChIInChI=1S/C22H27N3O2S/c1-26-21-7-3-2-6-20(21)25-13-11-24(12-14-25)10-4-5-15-27-18-8-9-22-19(16-18)23-17-28-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeySZTHJRLWJXYLME-UHFFFAOYSA-N
XLogP4.29
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.29
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 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole (CID 56597637) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole is COc1ccccc1N1CCN(CCCCOc2ccc3scnc3c2)CC1.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole?
The InChIKey is SZTHJRLWJXYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-26-21-7-3-2-6-20(21)25-13-11-24(12-14-25)10-4-5-15-27-18-8-9-22-19(16-18)23-17-28-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3.
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole has a molecular weight of 397.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole is sourced from PubChem (CID 56597637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).