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

C15H23N3S — CID 112540085

IUPAC2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
SMILESCCC1CN(CC)CCN1C(C#N)c1sccc1C
InChIInChI=1S/C15H23N3S/c1-4-13-11-17(5-2)7-8-18(13)14(10-16)15-12(3)6-9-19-15/h6,9,13-14H,4-5,7-8,11H2,1-3H3
InChIKeyQTOBNLDUOPTWBL-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.04
Rot. Bonds4

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

2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile (PubChem CID 112540085) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
PubChem CID112540085
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
SMILESCCC1CN(CC)CCN1C(C#N)c1sccc1C
InChIInChI=1S/C15H23N3S/c1-4-13-11-17(5-2)7-8-18(13)14(10-16)15-12(3)6-9-19-15/h6,9,13-14H,4-5,7-8,11H2,1-3H3
InChIKeyQTOBNLDUOPTWBL-UHFFFAOYSA-N
XLogP3.04
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile (CID 112540085) is 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile is CCC1CN(CC)CCN1C(C#N)c1sccc1C.
What is the InChIKey of 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
The InChIKey is QTOBNLDUOPTWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-4-13-11-17(5-2)7-8-18(13)14(10-16)15-12(3)6-9-19-15/h6,9,13-14H,4-5,7-8,11H2,1-3H3.
What are the key properties of 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile?
2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile has a molecular weight of 277.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 112540085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).