1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid

C22H21F3N4O4S — CID 154887929

IUPAC1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccc4sc(N)nc4c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2S.C2HF3O2/c1-13(25)14-2-5-16(6-3-14)23-8-10-24(11-9-23)19(26)15-4-7-18-17(12-15)22-20(21)27-18;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H2,21,22);(H,6,7)
InChIKeyZTNOPLSVQCXPEX-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.68
Rot. Bonds3

About 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154887929) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID154887929
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccc4sc(N)nc4c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2S.C2HF3O2/c1-13(25)14-2-5-16(6-3-14)23-8-10-24(11-9-23)19(26)15-4-7-18-17(12-15)22-20(21)27-18;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H2,21,22);(H,6,7)
InChIKeyZTNOPLSVQCXPEX-UHFFFAOYSA-N
XLogP3.68
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2-amino-1,3-benzothiazol-5-yl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 29105738
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26240000
(2-amino-1,3-benzothiazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 155498804
1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone
CID 84704981
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
(2-amino-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 60656782
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 167757787
(2-amino-1,3-benzothiazol-5-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 155501762
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 154887929) is 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(N2CCN(C(=O)c3ccc4sc(N)nc4c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZTNOPLSVQCXPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.C2HF3O2/c1-13(25)14-2-5-16(6-3-14)23-8-10-24(11-9-23)19(26)15-4-7-18-17(12-15)22-20(21)27-18;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H2,21,22);(H,6,7).
What are the key properties of 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 494.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).