3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole

C22H28ClN3S — CID 141361968

IUPAC3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole
SMILESCc1ccc(Cl)cc1N1CCN(CCCCN2CSc3ccccc32)CC1
InChIInChI=1S/C22H28ClN3S/c1-18-8-9-19(23)16-21(18)25-14-12-24(13-15-25)10-4-5-11-26-17-27-22-7-3-2-6-20(22)26/h2-3,6-9,16H,4-5,10-15,17H2,1H3
InChIKeyPASHHOQAEGGDCC-UHFFFAOYSA-N
MW402.01 g/mol
LogP5.12
Rot. Bonds6

About 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole

3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole (PubChem CID 141361968) has the molecular formula C22H28ClN3S and a molecular weight of 402.01 g/mol. Its IUPAC name is 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole
PubChem CID141361968
Molecular FormulaC22H28ClN3S
Molecular Weight402.01 g/mol
Exact Mass401.17
IUPAC Name3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole
SMILESCc1ccc(Cl)cc1N1CCN(CCCCN2CSc3ccccc32)CC1
InChIInChI=1S/C22H28ClN3S/c1-18-8-9-19(23)16-21(18)25-14-12-24(13-15-25)10-4-5-11-26-17-27-22-7-3-2-6-20(22)26/h2-3,6-9,16H,4-5,10-15,17H2,1H3
InChIKeyPASHHOQAEGGDCC-UHFFFAOYSA-N
XLogP5.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.01
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22430304
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
CID 10664387
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885137
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
(2R)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 94853705
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
N-(2-bromophenyl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetamide
CID 1091721
1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 7029235
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8591260
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole?
The IUPAC name of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole (CID 141361968) is 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole.
What is the SMILES notation for 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole?
The canonical SMILES for 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole is Cc1ccc(Cl)cc1N1CCN(CCCCN2CSc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole?
The InChIKey is PASHHOQAEGGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3S/c1-18-8-9-19(23)16-21(18)25-14-12-24(13-15-25)10-4-5-11-26-17-27-22-7-3-2-6-20(22)26/h2-3,6-9,16H,4-5,10-15,17H2,1H3.
What are the key properties of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole?
3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole has a molecular weight of 402.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole is sourced from PubChem (CID 141361968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).