[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone

C23H25F2N3O2S — CID 41116427

IUPAC[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C23H25F2N3O2S/c1-2-3-4-13-30-18-7-5-16(6-8-18)22(29)27-9-11-28(12-10-27)23-26-21-19(25)14-17(24)15-20(21)31-23/h5-8,14-15H,2-4,9-13H2,1H3
InChIKeyHMENGWONCKHOBM-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.11
Rot. Bonds7

About [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone (PubChem CID 41116427) has the molecular formula C23H25F2N3O2S and a molecular weight of 445.54 g/mol. Its IUPAC name is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
PubChem CID41116427
Molecular FormulaC23H25F2N3O2S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C23H25F2N3O2S/c1-2-3-4-13-30-18-7-5-16(6-8-18)22(29)27-9-11-28(12-10-27)23-26-21-19(25)14-17(24)15-20(21)31-23/h5-8,14-15H,2-4,9-13H2,1H3
InChIKeyHMENGWONCKHOBM-UHFFFAOYSA-N
XLogP5.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539577
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116441
4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 7539639
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172898649
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 16848847
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116409
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone (CID 41116427) is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.
What is the InChIKey of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is HMENGWONCKHOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2S/c1-2-3-4-13-30-18-7-5-16(6-8-18)22(29)27-9-11-28(12-10-27)23-26-21-19(25)14-17(24)15-20(21)31-23/h5-8,14-15H,2-4,9-13H2,1H3.
What are the key properties of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone?
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone has a molecular weight of 445.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 41116427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).