(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C22H24FN3O2S — CID 7539577

IUPAC(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1
InChIInChI=1S/C22H24FN3O2S/c1-2-3-15-28-17-9-7-16(8-10-17)21(27)25-11-13-26(14-12-25)22-24-20-18(23)5-4-6-19(20)29-22/h4-10H,2-3,11-15H2,1H3
InChIKeyILQWPDICNIJYEO-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.58
Rot. Bonds6

About (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539577) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539577
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1
InChIInChI=1S/C22H24FN3O2S/c1-2-3-15-28-17-9-7-16(8-10-17)21(27)25-11-13-26(14-12-25)22-24-20-18(23)5-4-6-19(20)29-22/h4-10H,2-3,11-15H2,1H3
InChIKeyILQWPDICNIJYEO-UHFFFAOYSA-N
XLogP4.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone 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

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116427
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 7539613
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539577) is (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ILQWPDICNIJYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-2-3-15-28-17-9-7-16(8-10-17)21(27)25-11-13-26(14-12-25)22-24-20-18(23)5-4-6-19(20)29-22/h4-10H,2-3,11-15H2,1H3.
What are the key properties of (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 413.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).