N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine

C26H33ClN2OS — CID 14146377

IUPACN-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C26H33ClN2OS/c1-3-5-16-29(17-6-4-2)18-7-19-30-23-12-8-21(9-13-23)10-15-26-28-24-20-22(27)11-14-25(24)31-26/h8-15,20H,3-7,16-19H2,1-2H3/b15-10+
InChIKeyDAWKHNZOXMWFDC-XNTDXEJSSA-N
MW457.08 g/mol
LogP7.79
Rot. Bonds13

About N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine

N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine (PubChem CID 14146377) has the molecular formula C26H33ClN2OS and a molecular weight of 457.08 g/mol. Its IUPAC name is N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
PubChem CID14146377
Molecular FormulaC26H33ClN2OS
Molecular Weight457.08 g/mol
Exact Mass456.20
IUPAC NameN-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C26H33ClN2OS/c1-3-5-16-29(17-6-4-2)18-7-19-30-23-12-8-21(9-13-23)10-15-26-28-24-20-22(27)11-14-25(24)31-26/h8-15,20H,3-7,16-19H2,1-2H3/b15-10+
InChIKeyDAWKHNZOXMWFDC-XNTDXEJSSA-N
XLogP7.79
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.08
LogP ≤ 57.79
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 N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine (CID 14146377) is N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
The InChIKey is DAWKHNZOXMWFDC-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H33ClN2OS/c1-3-5-16-29(17-6-4-2)18-7-19-30-23-12-8-21(9-13-23)10-15-26-28-24-20-22(27)11-14-25(24)31-26/h8-15,20H,3-7,16-19H2,1-2H3/b15-10+.
What are the key properties of N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine has a molecular weight of 457.08 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine is sourced from PubChem (CID 14146377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).