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

C19H18F3N5OS — CID 17148965

IUPACN-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2nsnc2c1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)13-2-1-3-15(10-13)27-8-6-26(7-9-27)12-18(28)23-14-4-5-16-17(11-14)25-29-24-16/h1-5,10-11H,6-9,12H2,(H,23,28)
InChIKeyXJULUMJNSNMNGG-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.47
Rot. Bonds4

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

N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 17148965) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID17148965
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2nsnc2c1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)13-2-1-3-15(10-13)27-8-6-26(7-9-27)12-18(28)23-14-4-5-16-17(11-14)25-29-24-16/h1-5,10-11H,6-9,12H2,(H,23,28)
InChIKeyXJULUMJNSNMNGG-UHFFFAOYSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
N-(4-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;hydrochloride
CID 171700191
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 50875724
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501
N-[2-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199190
N-(2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466887
N-(2,4,5-trichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199205
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 16593333
N-(2,3-dichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199177
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-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 17148965) is N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2nsnc2c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is XJULUMJNSNMNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c20-19(21,22)13-2-1-3-15(10-13)27-8-6-26(7-9-27)12-18(28)23-14-4-5-16-17(11-14)25-29-24-16/h1-5,10-11H,6-9,12H2,(H,23,28).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 421.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17148965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).