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

C13H14F3N3O2S — CID 130313053

IUPAC2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCC(C)C(N)C(=O)Nc1nc2cc(OC(F)(F)F)ccc2s1
InChIInChI=1S/C13H14F3N3O2S/c1-6(2)10(17)11(20)19-12-18-8-5-7(21-13(14,15)16)3-4-9(8)22-12/h3-6,10H,17H2,1-2H3,(H,18,19,20)
InChIKeyYEULHMDIHMWBDH-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.12
Rot. Bonds4

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

2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 130313053) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID130313053
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCC(C)C(N)C(=O)Nc1nc2cc(OC(F)(F)F)ccc2s1
InChIInChI=1S/C13H14F3N3O2S/c1-6(2)10(17)11(20)19-12-18-8-5-7(21-13(14,15)16)3-4-9(8)22-12/h3-6,10H,17H2,1-2H3,(H,18,19,20)
InChIKeyYEULHMDIHMWBDH-UHFFFAOYSA-N
XLogP3.12
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 130313053) is 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is CC(C)C(N)C(=O)Nc1nc2cc(OC(F)(F)F)ccc2s1.
What is the InChIKey of 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is YEULHMDIHMWBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-6(2)10(17)11(20)19-12-18-8-5-7(21-13(14,15)16)3-4-9(8)22-12/h3-6,10H,17H2,1-2H3,(H,18,19,20).
What are the key properties of 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 333.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 130313053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).