N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide

C23H25F3N4OS — CID 122186392

IUPACN-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
SMILESO=C(CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H25F3N4OS/c24-23(25,26)17-6-5-7-18(16-17)30-14-12-29(13-15-30)11-4-3-10-21(31)28-22-27-19-8-1-2-9-20(19)32-22/h1-2,5-9,16H,3-4,10-15H2,(H,27,28,31)
InChIKeyDCCXPUKZFPQJAB-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.25
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide

N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide (PubChem CID 122186392) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
PubChem CID122186392
Molecular FormulaC23H25F3N4OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
SMILESO=C(CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H25F3N4OS/c24-23(25,26)17-6-5-7-18(16-17)30-14-12-29(13-15-30)11-4-3-10-21(31)28-22-27-19-8-1-2-9-20(19)32-22/h1-2,5-9,16H,3-4,10-15H2,(H,27,28,31)
InChIKeyDCCXPUKZFPQJAB-UHFFFAOYSA-N
XLogP5.25
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-quinolin-3-yl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
CID 162787974
N-(1,3-benzothiazol-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide;hydrochloride
CID 122186391
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112824562
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
1-(5-methyl-1,3-thiazol-2-yl)-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 112824707
N,N,4-trimethyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 22199140

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide (CID 122186392) is N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide is O=C(CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide?
The InChIKey is DCCXPUKZFPQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c24-23(25,26)17-6-5-7-18(16-17)30-14-12-29(13-15-30)11-4-3-10-21(31)28-22-27-19-8-1-2-9-20(19)32-22/h1-2,5-9,16H,3-4,10-15H2,(H,27,28,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide?
N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide has a molecular weight of 462.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide is sourced from PubChem (CID 122186392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).