N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine

C25H32N2OS — CID 14146386

IUPACN-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H32N2OS/c1-3-5-17-27(18-6-4-2)19-20-28-22-14-11-21(12-15-22)13-16-25-26-23-9-7-8-10-24(23)29-25/h7-16H,3-6,17-20H2,1-2H3/b16-13+
InChIKeyYOMNNEKNBVZXEH-DTQAZKPQSA-N
MW408.61 g/mol
LogP6.75
Rot. Bonds12

About N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine

N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine (PubChem CID 14146386) has the molecular formula C25H32N2OS and a molecular weight of 408.61 g/mol. Its IUPAC name is N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine
PubChem CID14146386
Molecular FormulaC25H32N2OS
Molecular Weight408.61 g/mol
Exact Mass408.22
IUPAC NameN-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H32N2OS/c1-3-5-17-27(18-6-4-2)19-20-28-22-14-11-21(12-15-22)13-16-25-26-23-9-7-8-10-24(23)29-25/h7-16H,3-6,17-20H2,1-2H3/b16-13+
InChIKeyYOMNNEKNBVZXEH-DTQAZKPQSA-N
XLogP6.75
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine?
The IUPAC name of N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine (CID 14146386) is N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine is CCCCN(CCCC)CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine?
The InChIKey is YOMNNEKNBVZXEH-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H32N2OS/c1-3-5-17-27(18-6-4-2)19-20-28-22-14-11-21(12-15-22)13-16-25-26-23-9-7-8-10-24(23)29-25/h7-16H,3-6,17-20H2,1-2H3/b16-13+.
What are the key properties of N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine?
N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine has a molecular weight of 408.61 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine is sourced from PubChem (CID 14146386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).