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

C21H22FN3O2S2 — CID 31793034

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22FN3O2S2/c1-27-18-7-6-16(22)12-15(18)13-24-8-10-25(11-9-24)20(26)14-28-21-23-17-4-2-3-5-19(17)29-21/h2-7,12H,8-11,13-14H2,1H3
InChIKeyRASUXYOBFNQAFE-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.88
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 31793034) has the molecular formula C21H22FN3O2S2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID31793034
Molecular FormulaC21H22FN3O2S2
Molecular Weight431.56 g/mol
Exact Mass431.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22FN3O2S2/c1-27-18-7-6-16(22)12-15(18)13-24-8-10-25(11-9-24)20(26)14-28-21-23-17-4-2-3-5-19(17)29-21/h2-7,12H,8-11,13-14H2,1H3
InChIKeyRASUXYOBFNQAFE-UHFFFAOYSA-N
XLogP3.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 112840486
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
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-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 90571310
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 100741095
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 31793034) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(F)cc1CN1CCN(C(=O)CSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is RASUXYOBFNQAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S2/c1-27-18-7-6-16(22)12-15(18)13-24-8-10-25(11-9-24)20(26)14-28-21-23-17-4-2-3-5-19(17)29-21/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 431.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31793034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).