1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine

C27H30N6OS — CID 135268454

IUPAC1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine
SMILESCSOCC(C)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cn1
InChIInChI=1S/C27H30N6OS/c1-20(19-34-35-2)25-17-29-26(18-28-25)32-12-14-33(15-13-32)27-23-11-7-6-10-22(23)24(30-31-27)16-21-8-4-3-5-9-21/h3-11,17-18,20H,12-16,19H2,1-2H3
InChIKeyCSHXLBRLVGZQFV-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.74
Rot. Bonds8

About 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine

1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine (PubChem CID 135268454) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine
PubChem CID135268454
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine
SMILESCSOCC(C)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cn1
InChIInChI=1S/C27H30N6OS/c1-20(19-34-35-2)25-17-29-26(18-28-25)32-12-14-33(15-13-32)27-23-11-7-6-10-22(23)24(30-31-27)16-21-8-4-3-5-9-21/h3-11,17-18,20H,12-16,19H2,1-2H3
InChIKeyCSHXLBRLVGZQFV-UHFFFAOYSA-N
XLogP4.74
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine (CID 135268454) is 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine is CSOCC(C)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cn1.
What is the InChIKey of 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine?
The InChIKey is CSHXLBRLVGZQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-20(19-34-35-2)25-17-29-26(18-28-25)32-12-14-33(15-13-32)27-23-11-7-6-10-22(23)24(30-31-27)16-21-8-4-3-5-9-21/h3-11,17-18,20H,12-16,19H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine?
1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine has a molecular weight of 486.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine is sourced from PubChem (CID 135268454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).