4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one

C24H29N3O3S — CID 13335902

IUPAC4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC(=O)N1c2ccccc2SC1c1ccccc1OCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H29N3O3S/c1-18(28)27-20-9-4-6-11-22(20)31-24(27)19-8-3-5-10-21(19)30-17-7-12-23(29)26-15-13-25(2)14-16-26/h3-6,8-11,24H,7,12-17H2,1-2H3
InChIKeyLLPTVUVQSZHUAD-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.78
Rot. Bonds6

About 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one

4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 13335902) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID13335902
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC(=O)N1c2ccccc2SC1c1ccccc1OCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H29N3O3S/c1-18(28)27-20-9-4-6-11-22(20)31-24(27)19-8-3-5-10-21(19)30-17-7-12-23(29)26-15-13-25(2)14-16-26/h3-6,8-11,24H,7,12-17H2,1-2H3
InChIKeyLLPTVUVQSZHUAD-UHFFFAOYSA-N
XLogP3.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335767
2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]benzamide
CID 142630847
3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 61094127
1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one
CID 163553195
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 112765521
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
CID 84551841

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one (CID 13335902) is 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one is CC(=O)N1c2ccccc2SC1c1ccccc1OCCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is LLPTVUVQSZHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-18(28)27-20-9-4-6-11-22(20)31-24(27)19-8-3-5-10-21(19)30-17-7-12-23(29)26-15-13-25(2)14-16-26/h3-6,8-11,24H,7,12-17H2,1-2H3.
What are the key properties of 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 439.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 13335902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).