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

C20H22FN3OS — CID 10809238

IUPAC6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C20H22FN3OS/c1-22-18-7-2-15(14-19(18)26-20(22)25)8-9-23-10-12-24(13-11-23)17-5-3-16(21)4-6-17/h2-7,14H,8-13H2,1H3
InChIKeyCGHICUOGCBNVLX-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.10
Rot. Bonds4

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

6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 10809238) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID10809238
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C20H22FN3OS/c1-22-18-7-2-15(14-19(18)26-20(22)25)8-9-23-10-12-24(13-11-23)17-5-3-16(21)4-6-17/h2-7,14H,8-13H2,1H3
InChIKeyCGHICUOGCBNVLX-UHFFFAOYSA-N
XLogP3.10
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one (CID 10809238) is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is CGHICUOGCBNVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-22-18-7-2-15(14-19(18)26-20(22)25)8-9-23-10-12-24(13-11-23)17-5-3-16(21)4-6-17/h2-7,14H,8-13H2,1H3.
What are the key properties of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 371.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 10809238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).