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

C22H22F3N3OS — CID 17465876

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)17-7-5-16(6-8-17)15-27-11-13-28(14-12-27)21(29)10-9-20-26-18-3-1-2-4-19(18)30-20/h1-8H,9-15H2
InChIKeyCYRVTFLFWCXMGM-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.59
Rot. Bonds5

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

3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 17465876) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID17465876
Molecular FormulaC22H22F3N3OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)17-7-5-16(6-8-17)15-27-11-13-28(14-12-27)21(29)10-9-20-26-18-3-1-2-4-19(18)30-20/h1-8H,9-15H2
InChIKeyCYRVTFLFWCXMGM-UHFFFAOYSA-N
XLogP4.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
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1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
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CID 2104299
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 17465876) is 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is CYRVTFLFWCXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c23-22(24,25)17-7-5-16(6-8-17)15-27-11-13-28(14-12-27)21(29)10-9-20-26-18-3-1-2-4-19(18)30-20/h1-8H,9-15H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 433.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17465876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).