2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C20H19F2N3O2S — CID 135312445

IUPAC2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Oc3nc4ccc(F)cc4s3)cc2F)CC1
InChIInChI=1S/C20H19F2N3O2S/c1-24-6-8-25(9-7-24)19(26)10-13-2-4-15(12-16(13)22)27-20-23-17-5-3-14(21)11-18(17)28-20/h2-5,11-12H,6-10H2,1H3
InChIKeyNSPQZBRKBHQSQC-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 135312445) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID135312445
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Oc3nc4ccc(F)cc4s3)cc2F)CC1
InChIInChI=1S/C20H19F2N3O2S/c1-24-6-8-25(9-7-24)19(26)10-13-2-4-15(12-16(13)22)27-20-23-17-5-3-14(21)11-18(17)28-20/h2-5,11-12H,6-10H2,1H3
InChIKeyNSPQZBRKBHQSQC-UHFFFAOYSA-N
XLogP3.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 135312387
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone
CID 140901304
N-[2-(4-fluorophenyl)ethyl]-2-[2-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]acetamide
CID 155563098
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-piperazin-1-ylethanone
CID 135312696
N-[(5S)-8-[2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 143800693
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl]-N-methylacetamide
CID 126645019
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-(5-chlorothiophen-2-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41340812
1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068
2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 135312445) is 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(Oc3nc4ccc(F)cc4s3)cc2F)CC1.
What is the InChIKey of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NSPQZBRKBHQSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-24-6-8-25(9-7-24)19(26)10-13-2-4-15(12-16(13)22)27-20-23-17-5-3-14(21)11-18(17)28-20/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 403.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135312445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).