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

C22H27ClN2O2S — CID 22314050

IUPAC4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine
SMILESCCN(CCCCOc1ccc2c(-c3ccc(Cl)cc3)nsc2c1)CCOC
InChIInChI=1S/C22H27ClN2O2S/c1-3-25(13-15-26-2)12-4-5-14-27-19-10-11-20-21(16-19)28-24-22(20)17-6-8-18(23)9-7-17/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyDNISNWALWYLRPK-UHFFFAOYSA-N
MW418.99 g/mol
LogP5.74
Rot. Bonds11

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

4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine (PubChem CID 22314050) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine
PubChem CID22314050
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine
SMILESCCN(CCCCOc1ccc2c(-c3ccc(Cl)cc3)nsc2c1)CCOC
InChIInChI=1S/C22H27ClN2O2S/c1-3-25(13-15-26-2)12-4-5-14-27-19-10-11-20-21(16-19)28-24-22(20)17-6-8-18(23)9-7-17/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyDNISNWALWYLRPK-UHFFFAOYSA-N
XLogP5.74
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.74
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 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine (CID 22314050) is 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine is CCN(CCCCOc1ccc2c(-c3ccc(Cl)cc3)nsc2c1)CCOC.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is DNISNWALWYLRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-3-25(13-15-26-2)12-4-5-14-27-19-10-11-20-21(16-19)28-24-22(20)17-6-8-18(23)9-7-17/h6-11,16H,3-5,12-15H2,1-2H3.
What are the key properties of 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine?
4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 418.99 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-ethyl-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 22314050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).