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

C17H18N4S — CID 6401101

IUPAC1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine
SMILESCN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1
InChIInChI=1S/C17H18N4S/c1-20-8-10-21(11-9-20)17-14-6-3-2-5-13(14)16(18-19-17)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3
InChIKeyWIBKCSKSGSHGMH-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.11
Rot. Bonds2

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

1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine (PubChem CID 6401101) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine
PubChem CID6401101
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine
SMILESCN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1
InChIInChI=1S/C17H18N4S/c1-20-8-10-21(11-9-20)17-14-6-3-2-5-13(14)16(18-19-17)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3
InChIKeyWIBKCSKSGSHGMH-UHFFFAOYSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine (CID 6401101) is 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine is CN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine?
The InChIKey is WIBKCSKSGSHGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-20-8-10-21(11-9-20)17-14-6-3-2-5-13(14)16(18-19-17)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine?
1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine has a molecular weight of 310.43 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylphthalazine is sourced from PubChem (CID 6401101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).