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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Related Compounds

1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59240671
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-dimethylphosphane
CID 135268406
1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 59240660
1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
CID 59240598
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol
CID 135268148
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
CID 25065892
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 25065476
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 25065065
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 25065682

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).