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

C21H22F3N3OS — CID 10717072

IUPAC3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C21H22F3N3OS/c1-25-18-6-5-15(13-19(18)29-20(25)28)7-8-26-9-11-27(12-10-26)17-4-2-3-16(14-17)21(22,23)24/h2-6,13-14H,7-12H2,1H3
InChIKeyYURVPEXVKWCAQY-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.98
Rot. Bonds4

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

3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (PubChem CID 10717072) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
PubChem CID10717072
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C21H22F3N3OS/c1-25-18-6-5-15(13-19(18)29-20(25)28)7-8-26-9-11-27(12-10-26)17-4-2-3-16(14-17)21(22,23)24/h2-6,13-14H,7-12H2,1H3
InChIKeyYURVPEXVKWCAQY-UHFFFAOYSA-N
XLogP3.98
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (CID 10717072) is 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The InChIKey is YURVPEXVKWCAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-25-18-6-5-15(13-19(18)29-20(25)28)7-8-26-9-11-27(12-10-26)17-4-2-3-16(14-17)21(22,23)24/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one has a molecular weight of 421.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 10717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).