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

C21H21F3N4O3S — CID 122625076

IUPAC2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(C)(NC(=O)C(N)Cc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H21F3N4O3S/c1-20(2,28-17(29)14(25)10-12-6-4-3-5-7-12)18(30)27-19-26-15-9-8-13(11-16(15)32-19)31-21(22,23)24/h3-9,11,14H,10,25H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeyJDAAVFOBHXUIAM-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.60
Rot. Bonds7

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

2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 122625076) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID122625076
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(C)(NC(=O)C(N)Cc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H21F3N4O3S/c1-20(2,28-17(29)14(25)10-12-6-4-3-5-7-12)18(30)27-19-26-15-9-8-13(11-16(15)32-19)31-21(22,23)24/h3-9,11,14H,10,25H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeyJDAAVFOBHXUIAM-UHFFFAOYSA-N
XLogP3.60
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625121
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
CID 140841566
(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide
CID 122624856
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 78166694
2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122624971
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 122625076) is 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is CC(C)(NC(=O)C(N)Cc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is JDAAVFOBHXUIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-20(2,28-17(29)14(25)10-12-6-4-3-5-7-12)18(30)27-19-26-15-9-8-13(11-16(15)32-19)31-21(22,23)24/h3-9,11,14H,10,25H2,1-2H3,(H,28,29)(H,26,27,30).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 466.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 122625076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).