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

C24H27N5OS — CID 10252320

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one
SMILESCc1nn(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12
InChIInChI=1S/C24H27N5OS/c1-18-19-8-2-3-9-20(19)24(30)29(25-18)13-7-6-12-27-14-16-28(17-15-27)23-21-10-4-5-11-22(21)31-26-23/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyMVSWAPHZZRDVCH-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.92
Rot. Bonds6

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

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one (PubChem CID 10252320) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one
PubChem CID10252320
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one
SMILESCc1nn(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12
InChIInChI=1S/C24H27N5OS/c1-18-19-8-2-3-9-20(19)24(30)29(25-18)13-7-6-12-27-14-16-28(17-15-27)23-21-10-4-5-11-22(21)31-26-23/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyMVSWAPHZZRDVCH-UHFFFAOYSA-N
XLogP3.92
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.92
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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Related Compounds

2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 10002242
N-[4-{4-(1,2-benzisothiazol-3-yl)-1-piperazinyl}butyl]phthalimide
CID 10093606
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14096630
2-[6-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-hexyl]-isoindole-1,3-dione
CID 44286416
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
2-[(E)-4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-but-2-enyl]-isoindole-1,3-dione
CID 10025027
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 15183280
{8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl}-phenyl-methanone
CID 44404460
Benzo[d]isothiazole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-methyl-amide
CID 3073072
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-benzo[d]isothiazol-3-one
CID 10002491
2-(4-(4-(1,2-Benzisothiazol-3-yl)piperazin-1-yl)butyl)-1-isoindolinone
CID 10046952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one (CID 10252320) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one is Cc1nn(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one?
The InChIKey is MVSWAPHZZRDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-18-19-8-2-3-9-20(19)24(30)29(25-18)13-7-6-12-27-14-16-28(17-15-27)23-21-10-4-5-11-22(21)31-26-23/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methylphthalazin-1-one has a molecular weight of 433.58 g/mol, XLogP of 3.92, 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]-4-methylphthalazin-1-one is sourced from PubChem (CID 10252320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).