2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile

C16H20N4S — CID 66356553

IUPAC2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C16H20N4S/c1-2-5-13(12-17)19-8-10-20(11-9-19)16-14-6-3-4-7-15(14)18-21-16/h3-4,6-7,13H,2,5,8-11H2,1H3
InChIKeyRGSXJWIIJMQLEC-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile

2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile (PubChem CID 66356553) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile
PubChem CID66356553
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C16H20N4S/c1-2-5-13(12-17)19-8-10-20(11-9-19)16-14-6-3-4-7-15(14)18-21-16/h3-4,6-7,13H,2,5,8-11H2,1H3
InChIKeyRGSXJWIIJMQLEC-UHFFFAOYSA-N
XLogP3.11
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile (CID 66356553) is 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(c2snc3ccccc23)CC1.
What is the InChIKey of 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile?
The InChIKey is RGSXJWIIJMQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-2-5-13(12-17)19-8-10-20(11-9-19)16-14-6-3-4-7-15(14)18-21-16/h3-4,6-7,13H,2,5,8-11H2,1H3.
What are the key properties of 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile?
2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile has a molecular weight of 300.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 66356553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).