2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile

C13H19N3S — CID 112540080

IUPAC2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
SMILESCc1ccsc1C(C#N)N1CCN(C)C(C)C1
InChIInChI=1S/C13H19N3S/c1-10-4-7-17-13(10)12(8-14)16-6-5-15(3)11(2)9-16/h4,7,11-12H,5-6,9H2,1-3H3
InChIKeyPCSMZUKWSNIQMN-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.26
Rot. Bonds2

About 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile

2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile (PubChem CID 112540080) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
PubChem CID112540080
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
SMILESCc1ccsc1C(C#N)N1CCN(C)C(C)C1
InChIInChI=1S/C13H19N3S/c1-10-4-7-17-13(10)12(8-14)16-6-5-15(3)11(2)9-16/h4,7,11-12H,5-6,9H2,1-3H3
InChIKeyPCSMZUKWSNIQMN-UHFFFAOYSA-N
XLogP2.26
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile (CID 112540080) is 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile is Cc1ccsc1C(C#N)N1CCN(C)C(C)C1.
What is the InChIKey of 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
The InChIKey is PCSMZUKWSNIQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-4-7-17-13(10)12(8-14)16-6-5-15(3)11(2)9-16/h4,7,11-12H,5-6,9H2,1-3H3.
What are the key properties of 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 112540080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).