1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C21H22FN3OS — CID 7597372

IUPAC1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H22FN3OS/c1-2-15-5-8-18-19(13-15)27-21(23-18)25-11-9-24(10-12-25)20(26)14-16-3-6-17(22)7-4-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyMATJDCFGDGOUDV-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 7597372) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID7597372
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H22FN3OS/c1-2-15-5-8-18-19(13-15)27-21(23-18)25-11-9-24(10-12-25)20(26)14-16-3-6-17(22)7-4-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyMATJDCFGDGOUDV-UHFFFAOYSA-N
XLogP3.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 7597372) is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is CCc1ccc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is MATJDCFGDGOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-2-15-5-8-18-19(13-15)27-21(23-18)25-11-9-24(10-12-25)20(26)14-16-3-6-17(22)7-4-16/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 383.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 7597372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).