4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one

C23H26FN3O2S — CID 31792498

IUPAC4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26FN3O2S/c1-29-20-10-9-18(24)15-17(20)16-26-11-13-27(14-12-26)23(28)8-4-7-22-25-19-5-2-3-6-21(19)30-22/h2-3,5-6,9-10,15H,4,7-8,11-14,16H2,1H3
InChIKeyTVAYVPWYXUQKCG-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.11
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 31792498) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID31792498
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26FN3O2S/c1-29-20-10-9-18(24)15-17(20)16-26-11-13-27(14-12-26)23(28)8-4-7-22-25-19-5-2-3-6-21(19)30-22/h2-3,5-6,9-10,15H,4,7-8,11-14,16H2,1H3
InChIKeyTVAYVPWYXUQKCG-UHFFFAOYSA-N
XLogP4.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 31793034
N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 112840486
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443565
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one (CID 31792498) is 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one is COc1ccc(F)cc1CN1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is TVAYVPWYXUQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-29-20-10-9-18(24)15-17(20)16-26-11-13-27(14-12-26)23(28)8-4-7-22-25-19-5-2-3-6-21(19)30-22/h2-3,5-6,9-10,15H,4,7-8,11-14,16H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 427.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 31792498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).