3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one

C14H15F3N4O2S — CID 21278889

IUPAC3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESNN1CCN(C(=O)Cn2c(=O)sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C14H15F3N4O2S/c15-14(16,17)9-1-2-11-10(7-9)21(13(23)24-11)8-12(22)19-3-5-20(18)6-4-19/h1-2,7H,3-6,8,18H2
InChIKeyUVWWVQJZNXWNFE-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.10
Rot. Bonds2

About 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one

3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one (PubChem CID 21278889) has the molecular formula C14H15F3N4O2S and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
PubChem CID21278889
Molecular FormulaC14H15F3N4O2S
Molecular Weight360.36 g/mol
Exact Mass360.09
IUPAC Name3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESNN1CCN(C(=O)Cn2c(=O)sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C14H15F3N4O2S/c15-14(16,17)9-1-2-11-10(7-9)21(13(23)24-11)8-12(22)19-3-5-20(18)6-4-19/h1-2,7H,3-6,8,18H2
InChIKeyUVWWVQJZNXWNFE-UHFFFAOYSA-N
XLogP1.10
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-oxo-2-piperazin-1-ylethyl)-1,3-benzothiazol-2-one
CID 21278892
N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide
CID 54550518
N-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]formamide
CID 21278887
3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 21278839
1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate
CID 154109536
1-piperidin-1-yl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanone
CID 163319853
5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
CID 139886590
5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
CID 139886595
1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 39958651
1-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47043284
2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one (CID 21278889) is 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one is NN1CCN(C(=O)Cn2c(=O)sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
The InChIKey is UVWWVQJZNXWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2S/c15-14(16,17)9-1-2-11-10(7-9)21(13(23)24-11)8-12(22)19-3-5-20(18)6-4-19/h1-2,7H,3-6,8,18H2.
What are the key properties of 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one has a molecular weight of 360.36 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 21278889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).