4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine

C21H25ClN2OS — CID 22313971

IUPAC4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCOc1ccc2c(-c3ccc(Cl)cc3)nsc2c1
InChIInChI=1S/C21H25ClN2OS/c1-3-24(4-2)13-5-6-14-25-18-11-12-19-20(15-18)26-23-21(19)16-7-9-17(22)10-8-16/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyIPPOEZDHIPCFQL-UHFFFAOYSA-N
MW388.96 g/mol
LogP6.12
Rot. Bonds9

About 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine

4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine (PubChem CID 22313971) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine
PubChem CID22313971
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCOc1ccc2c(-c3ccc(Cl)cc3)nsc2c1
InChIInChI=1S/C21H25ClN2OS/c1-3-24(4-2)13-5-6-14-25-18-11-12-19-20(15-18)26-23-21(19)16-7-9-17(22)10-8-16/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyIPPOEZDHIPCFQL-UHFFFAOYSA-N
XLogP6.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine (CID 22313971) is 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine is CCN(CC)CCCCOc1ccc2c(-c3ccc(Cl)cc3)nsc2c1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine?
The InChIKey is IPPOEZDHIPCFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-3-24(4-2)13-5-6-14-25-18-11-12-19-20(15-18)26-23-21(19)16-7-9-17(22)10-8-16/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine?
4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine has a molecular weight of 388.96 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-diethylbutan-1-amine is sourced from PubChem (CID 22313971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).