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

C27H36N2OS — CID 14146373

IUPACN-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1
InChIInChI=1S/C27H36N2OS/c1-4-6-17-29(18-7-5-2)19-8-20-30-24-13-10-23(11-14-24)12-16-27-28-25-21-22(3)9-15-26(25)31-27/h9-16,21H,4-8,17-20H2,1-3H3/b16-12+
InChIKeyBMZSRHFUYGVFLE-FOWTUZBSSA-N
MW436.67 g/mol
LogP7.45
Rot. Bonds13

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

N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine (PubChem CID 14146373) has the molecular formula C27H36N2OS and a molecular weight of 436.67 g/mol. Its IUPAC name is N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
PubChem CID14146373
Molecular FormulaC27H36N2OS
Molecular Weight436.67 g/mol
Exact Mass436.25
IUPAC NameN-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1
InChIInChI=1S/C27H36N2OS/c1-4-6-17-29(18-7-5-2)19-8-20-30-24-13-10-23(11-14-24)12-16-27-28-25-21-22(3)9-15-26(25)31-27/h9-16,21H,4-8,17-20H2,1-3H3/b16-12+
InChIKeyBMZSRHFUYGVFLE-FOWTUZBSSA-N
XLogP7.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 57.45
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-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine (CID 14146373) is N-butyl-N-[3-[4-[(E)-2-(5-methyl-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-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1.
What is the InChIKey of N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
The InChIKey is BMZSRHFUYGVFLE-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H36N2OS/c1-4-6-17-29(18-7-5-2)19-8-20-30-24-13-10-23(11-14-24)12-16-27-28-25-21-22(3)9-15-26(25)31-27/h9-16,21H,4-8,17-20H2,1-3H3/b16-12+.
What are the key properties of N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine has a molecular weight of 436.67 g/mol, XLogP of 7.45, 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-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine is sourced from PubChem (CID 14146373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).