2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole

C21H30FN3S2 — CID 58511964

IUPAC2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(SCCCCN3CCN(C4CCCCC4)CC3)sc2c1
InChIInChI=1S/C21H30FN3S2/c22-17-8-9-19-20(16-17)27-21(23-19)26-15-5-4-10-24-11-13-25(14-12-24)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeyAGDUPRGRBJBLDA-UHFFFAOYSA-N
MW407.62 g/mol
LogP5.26
Rot. Bonds7

About 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole

2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole (PubChem CID 58511964) has the molecular formula C21H30FN3S2 and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole
PubChem CID58511964
Molecular FormulaC21H30FN3S2
Molecular Weight407.62 g/mol
Exact Mass407.19
IUPAC Name2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(SCCCCN3CCN(C4CCCCC4)CC3)sc2c1
InChIInChI=1S/C21H30FN3S2/c22-17-8-9-19-20(16-17)27-21(23-19)26-15-5-4-10-24-11-13-25(14-12-24)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeyAGDUPRGRBJBLDA-UHFFFAOYSA-N
XLogP5.26
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole 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

2-(Thiocyanomethylthio)benzothiazole
CID 30692
Accelerator CZ
CID 7232
Dithiazanine Iodide
CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
N,N-Diisopropyl-2-benzothiazolesulfenamide
CID 7228
Dithiazanine
CID 5473758
2-Benzothiazolemethanamine
CID 350414
3-ethyl-2-[(3-ethyl-3H-benzothiazol-2-ylidene)methyl]benzothiazolium iodide
CID 6504364

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole (CID 58511964) is 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole is Fc1ccc2nc(SCCCCN3CCN(C4CCCCC4)CC3)sc2c1.
What is the InChIKey of 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole?
The InChIKey is AGDUPRGRBJBLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3S2/c22-17-8-9-19-20(16-17)27-21(23-19)26-15-5-4-10-24-11-13-25(14-12-24)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2.
What are the key properties of 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole?
2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole has a molecular weight of 407.62 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexylpiperazin-1-yl)butylsulfanyl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 58511964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).