[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone

C20H19F2N3O3S — CID 16848847

IUPAC[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1
InChIInChI=1S/C20H19F2N3O3S/c1-27-13-3-4-16(28-2)14(11-13)19(26)24-5-7-25(8-6-24)20-23-18-15(22)9-12(21)10-17(18)29-20/h3-4,9-11H,5-8H2,1-2H3
InChIKeyPSDWFAGVOIOOIN-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.55
Rot. Bonds4

About [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone (PubChem CID 16848847) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
PubChem CID16848847
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1
InChIInChI=1S/C20H19F2N3O3S/c1-27-13-3-4-16(28-2)14(11-13)19(26)24-5-7-25(8-6-24)20-23-18-15(22)9-12(21)10-17(18)29-20/h3-4,9-11H,5-8H2,1-2H3
InChIKeyPSDWFAGVOIOOIN-UHFFFAOYSA-N
XLogP3.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
(5-chloro-2-methoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982542
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116427
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7539147
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172898649
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848813
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983179

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone (CID 16848847) is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone is COc1ccc(OC)c(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1.
What is the InChIKey of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The InChIKey is PSDWFAGVOIOOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-27-13-3-4-16(28-2)14(11-13)19(26)24-5-7-25(8-6-24)20-23-18-15(22)9-12(21)10-17(18)29-20/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone?
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone has a molecular weight of 419.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 16848847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).