4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride

C12H13ClF3N3O2S — CID 119275202

IUPAC4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C12H12F3N3O2S.ClH/c13-12(14,15)20-7-3-4-8-9(6-7)21-11(17-8)18-10(19)2-1-5-16;/h3-4,6H,1-2,5,16H2,(H,17,18,19);1H
InChIKeyQPCHPTKGNZFINJ-UHFFFAOYSA-N
MW355.77 g/mol
LogP3.29
Rot. Bonds5

About 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride

4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride (PubChem CID 119275202) has the molecular formula C12H13ClF3N3O2S and a molecular weight of 355.77 g/mol. Its IUPAC name is 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
PubChem CID119275202
Molecular FormulaC12H13ClF3N3O2S
Molecular Weight355.77 g/mol
Exact Mass355.04
IUPAC Name4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C12H12F3N3O2S.ClH/c13-12(14,15)20-7-3-4-8-9(6-7)21-11(17-8)18-10(19)2-1-5-16;/h3-4,6H,1-2,5,16H2,(H,17,18,19);1H
InChIKeyQPCHPTKGNZFINJ-UHFFFAOYSA-N
XLogP3.29
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride (CID 119275202) is 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride is Cl.NCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride?
The InChIKey is QPCHPTKGNZFINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S.ClH/c13-12(14,15)20-7-3-4-8-9(6-7)21-11(17-8)18-10(19)2-1-5-16;/h3-4,6H,1-2,5,16H2,(H,17,18,19);1H.
What are the key properties of 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride?
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride has a molecular weight of 355.77 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 119275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).