2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide

C13H20F3N3OS — CID 97095547

IUPAC2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide
SMILESCC[C@](C)(NCCCNC(=O)C(F)(F)F)c1nc(C)cs1
InChIInChI=1S/C13H20F3N3OS/c1-4-12(3,11-19-9(2)8-21-11)18-7-5-6-17-10(20)13(14,15)16/h8,18H,4-7H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyZSHVREOBJJDYCA-LBPRGKRZSA-N
MW323.38 g/mol
LogP2.73
Rot. Bonds7

About 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide

2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide (PubChem CID 97095547) has the molecular formula C13H20F3N3OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide
PubChem CID97095547
Molecular FormulaC13H20F3N3OS
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide
SMILESCC[C@](C)(NCCCNC(=O)C(F)(F)F)c1nc(C)cs1
InChIInChI=1S/C13H20F3N3OS/c1-4-12(3,11-19-9(2)8-21-11)18-7-5-6-17-10(20)13(14,15)16/h8,18H,4-7H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyZSHVREOBJJDYCA-LBPRGKRZSA-N
XLogP2.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propan-1-ol
CID 95903874
methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]acetate
CID 71986453
3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]-1-piperazin-1-ylpropan-1-one
CID 120982996
2-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]-N-phenylacetamide
CID 95903901
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 119892020
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]acetamide;dihydrochloride
CID 119892019
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-[(2R)-oxan-2-yl]ethyl]butan-2-amine
CID 99777451
2-methyl-3-(methylamino)-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]propanamide
CID 119892016
N-[3-[[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]methyl]phenyl]acetamide
CID 71986458
2-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186173
3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid
CID 138001360
4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119171134

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide (CID 97095547) is 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide is CC[C@](C)(NCCCNC(=O)C(F)(F)F)c1nc(C)cs1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide?
The InChIKey is ZSHVREOBJJDYCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20F3N3OS/c1-4-12(3,11-19-9(2)8-21-11)18-7-5-6-17-10(20)13(14,15)16/h8,18H,4-7H2,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide?
2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide has a molecular weight of 323.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propyl]acetamide is sourced from PubChem (CID 97095547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).