5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile

C17H21N5S — CID 47072354

IUPAC5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(CCc3cccs3)CC2)c(C#N)c1C
InChIInChI=1S/C17H21N5S/c1-13-14(2)19-20-17(16(13)12-18)22-9-7-21(8-10-22)6-5-15-4-3-11-23-15/h3-4,11H,5-10H2,1-2H3
InChIKeyWLQKAIPMQIAHMA-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.39
Rot. Bonds4

About 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 47072354) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID47072354
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(CCc3cccs3)CC2)c(C#N)c1C
InChIInChI=1S/C17H21N5S/c1-13-14(2)19-20-17(16(13)12-18)22-9-7-21(8-10-22)6-5-15-4-3-11-23-15/h3-4,11H,5-10H2,1-2H3
InChIKeyWLQKAIPMQIAHMA-UHFFFAOYSA-N
XLogP2.39
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile (CID 47072354) is 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCN(CCc3cccs3)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is WLQKAIPMQIAHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-13-14(2)19-20-17(16(13)12-18)22-9-7-21(8-10-22)6-5-15-4-3-11-23-15/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 327.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 47072354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).