1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine

C18H19N3S — CID 6401102

IUPAC1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine
SMILESCC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1
InChIInChI=1S/C18H19N3S/c1-13-8-10-21(11-9-13)18-15-6-3-2-5-14(15)17(19-20-18)16-7-4-12-22-16/h2-7,12-13H,8-11H2,1H3
InChIKeyGXGWKRDMLMESRO-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.59
Rot. Bonds2

About 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine

1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine (PubChem CID 6401102) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine
PubChem CID6401102
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine
SMILESCC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1
InChIInChI=1S/C18H19N3S/c1-13-8-10-21(11-9-13)18-15-6-3-2-5-14(15)17(19-20-18)16-7-4-12-22-16/h2-7,12-13H,8-11H2,1H3
InChIKeyGXGWKRDMLMESRO-UHFFFAOYSA-N
XLogP4.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine (CID 6401102) is 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine is CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine?
The InChIKey is GXGWKRDMLMESRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-13-8-10-21(11-9-13)18-15-6-3-2-5-14(15)17(19-20-18)16-7-4-12-22-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine?
1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine has a molecular weight of 309.44 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-4-thiophen-2-ylphthalazine is sourced from PubChem (CID 6401102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).