3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

C22H27N3OS — CID 118713589

IUPAC3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C22H27N3OS/c1-18-8-2-3-9-19(18)24-16-14-23(15-17-24)12-6-7-13-25-20-10-4-5-11-21(20)27-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyBCLIOOHWAWVISA-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.97
Rot. Bonds6

About 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (PubChem CID 118713589) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
PubChem CID118713589
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C22H27N3OS/c1-18-8-2-3-9-19(18)24-16-14-23(15-17-24)12-6-7-13-25-20-10-4-5-11-21(20)27-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyBCLIOOHWAWVISA-UHFFFAOYSA-N
XLogP3.97
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (CID 118713589) is 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is Cc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The InChIKey is BCLIOOHWAWVISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-18-8-2-3-9-19(18)24-16-14-23(15-17-24)12-6-7-13-25-20-10-4-5-11-21(20)27-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one has a molecular weight of 381.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118713589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).