2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one

C23H25N5OS — CID 10387365

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H25N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h1-4,7-10,17H,5-6,11-16H2
InChIKeyUMDBFJMJDROUKJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one (PubChem CID 10387365) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one
PubChem CID10387365
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H25N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h1-4,7-10,17H,5-6,11-16H2
InChIKeyUMDBFJMJDROUKJ-UHFFFAOYSA-N
XLogP3.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one (CID 10387365) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one is O=c1c2ccccc2cnn1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one?
The InChIKey is UMDBFJMJDROUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h1-4,7-10,17H,5-6,11-16H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one has a molecular weight of 419.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]phthalazin-1-one is sourced from PubChem (CID 10387365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).