3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile

C13H15N3OS — CID 66356130

IUPAC3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1snc2ccccc12
InChIInChI=1S/C13H15N3OS/c1-17-10-9-16(8-4-7-14)13-11-5-2-3-6-12(11)15-18-13/h2-3,5-6H,4,8-10H2,1H3
InChIKeySWMXKECSOMQHOT-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.66
Rot. Bonds6

About 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile

3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile (PubChem CID 66356130) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile
PubChem CID66356130
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1snc2ccccc12
InChIInChI=1S/C13H15N3OS/c1-17-10-9-16(8-4-7-14)13-11-5-2-3-6-12(11)15-18-13/h2-3,5-6H,4,8-10H2,1H3
InChIKeySWMXKECSOMQHOT-UHFFFAOYSA-N
XLogP2.66
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile (CID 66356130) is 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1snc2ccccc12.
What is the InChIKey of 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile?
The InChIKey is SWMXKECSOMQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-17-10-9-16(8-4-7-14)13-11-5-2-3-6-12(11)15-18-13/h2-3,5-6H,4,8-10H2,1H3.
What are the key properties of 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile?
3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile has a molecular weight of 261.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 66356130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).