2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C15H17F3N4O3S — CID 122625153

IUPAC2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)(C)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C15H17F3N4O3S/c1-7(19)11(23)22-14(2,3)12(24)21-13-20-9-5-4-8(6-10(9)26-13)25-15(16,17)18/h4-7H,19H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyVTKQTXZALRGSCE-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.38
Rot. Bonds5

About 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 122625153) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID122625153
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Name2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)(C)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C15H17F3N4O3S/c1-7(19)11(23)22-14(2,3)12(24)21-13-20-9-5-4-8(6-10(9)26-13)25-15(16,17)18/h4-7H,19H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyVTKQTXZALRGSCE-UHFFFAOYSA-N
XLogP2.38
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625076
2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625121
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 130313053
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 122625153) is 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is CC(N)C(=O)NC(C)(C)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is VTKQTXZALRGSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c1-7(19)11(23)22-14(2,3)12(24)21-13-20-9-5-4-8(6-10(9)26-13)25-15(16,17)18/h4-7H,19H2,1-3H3,(H,22,23)(H,20,21,24).
What are the key properties of 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 390.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 122625153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).