4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide

C25H18F3N5O2S — CID 164522437

IUPAC4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide
SMILESNc1nc2ccc(-c3cc(-c4ccccc4C(F)(F)F)n(Cc4ccc(C(=O)NO)cc4)n3)cc2s1
InChIInChI=1S/C25H18F3N5O2S/c26-25(27,28)18-4-2-1-3-17(18)21-12-20(16-9-10-19-22(11-16)36-24(29)30-19)31-33(21)13-14-5-7-15(8-6-14)23(34)32-35/h1-12,35H,13H2,(H2,29,30)(H,32,34)
InChIKeyPHKRAQJLPUCVQV-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.60
Rot. Bonds5

About 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide

4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 164522437) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide
PubChem CID164522437
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC Name4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide
SMILESNc1nc2ccc(-c3cc(-c4ccccc4C(F)(F)F)n(Cc4ccc(C(=O)NO)cc4)n3)cc2s1
InChIInChI=1S/C25H18F3N5O2S/c26-25(27,28)18-4-2-1-3-17(18)21-12-20(16-9-10-19-22(11-16)36-24(29)30-19)31-33(21)13-14-5-7-15(8-6-14)23(34)32-35/h1-12,35H,13H2,(H2,29,30)(H,32,34)
InChIKeyPHKRAQJLPUCVQV-UHFFFAOYSA-N
XLogP5.60
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522483
4-[[5-[4-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 174870339
N-hydroxy-2-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 122690152
4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide
CID 174869650
4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide
CID 175731038
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522448
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
N-(2-amino-1,3-benzothiazol-6-yl)-4-ethylbenzamide
CID 94675029
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
2-amino-N-[(2-bromophenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 65349351

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide (CID 164522437) is 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide is Nc1nc2ccc(-c3cc(-c4ccccc4C(F)(F)F)n(Cc4ccc(C(=O)NO)cc4)n3)cc2s1.
What is the InChIKey of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is PHKRAQJLPUCVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c26-25(27,28)18-4-2-1-3-17(18)21-12-20(16-9-10-19-22(11-16)36-24(29)30-19)31-33(21)13-14-5-7-15(8-6-14)23(34)32-35/h1-12,35H,13H2,(H2,29,30)(H,32,34).
What are the key properties of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide?
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 509.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 164522437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).