3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide

C13H14F3N3OS — CID 103801562

IUPAC3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
SMILESCC(C)C(Nc1nc2cc(C(F)(F)F)ccc2s1)C(N)=O
InChIInChI=1S/C13H14F3N3OS/c1-6(2)10(11(17)20)19-12-18-8-5-7(13(14,15)16)3-4-9(8)21-12/h3-6,10H,1-2H3,(H2,17,20)(H,18,19)
InChIKeyOXUDIXBSFLUBCD-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.24
Rot. Bonds4

About 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide

3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide (PubChem CID 103801562) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
PubChem CID103801562
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
SMILESCC(C)C(Nc1nc2cc(C(F)(F)F)ccc2s1)C(N)=O
InChIInChI=1S/C13H14F3N3OS/c1-6(2)10(11(17)20)19-12-18-8-5-7(13(14,15)16)3-4-9(8)21-12/h3-6,10H,1-2H3,(H2,17,20)(H,18,19)
InChIKeyOXUDIXBSFLUBCD-UHFFFAOYSA-N
XLogP3.24
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide 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-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 106346324
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64596986
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanamide
CID 114176396
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 133374686
N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63958665

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
The IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide (CID 103801562) is 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide.
What is the SMILES notation for 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
The canonical SMILES for 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide is CC(C)C(Nc1nc2cc(C(F)(F)F)ccc2s1)C(N)=O.
What is the InChIKey of 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
The InChIKey is OXUDIXBSFLUBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-6(2)10(11(17)20)19-12-18-8-5-7(13(14,15)16)3-4-9(8)21-12/h3-6,10H,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide has a molecular weight of 317.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide is sourced from PubChem (CID 103801562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).