5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole

C20H21Cl2N3OS — CID 56599143

IUPAC5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
SMILESClc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIInChI=1S/C20H21Cl2N3OS/c21-16-3-1-4-18(20(16)22)25-10-8-24(9-11-25)7-2-12-26-15-5-6-19-17(13-15)23-14-27-19/h1,3-6,13-14H,2,7-12H2
InChIKeyVBHBKXBUHHJVBZ-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.19
Rot. Bonds6

About 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole

5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole (PubChem CID 56599143) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
PubChem CID56599143
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
SMILESClc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIInChI=1S/C20H21Cl2N3OS/c21-16-3-1-4-18(20(16)22)25-10-8-24(9-11-25)7-2-12-26-15-5-6-19-17(13-15)23-14-27-19/h1,3-6,13-14H,2,7-12H2
InChIKeyVBHBKXBUHHJVBZ-UHFFFAOYSA-N
XLogP5.19
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.19
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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Related Compounds

5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride
CID 159737186
N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine
CID 56598875
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-2-yl]methanol
CID 90644227
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate
CID 66810503
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate
CID 66810506
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde
CID 144519639
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol
CID 123853896
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole?
The IUPAC name of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole (CID 56599143) is 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole.
What is the SMILES notation for 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole?
The canonical SMILES for 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole is Clc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl.
What is the InChIKey of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole?
The InChIKey is VBHBKXBUHHJVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c21-16-3-1-4-18(20(16)22)25-10-8-24(9-11-25)7-2-12-26-15-5-6-19-17(13-15)23-14-27-19/h1,3-6,13-14H,2,7-12H2.
What are the key properties of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole?
5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole has a molecular weight of 422.38 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole is sourced from PubChem (CID 56599143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).