(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide

C11H16F3N3OS — CID 127266778

IUPAC(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCC(C)[C@H](NCC(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H16F3N3OS/c1-7(2)9(17-6-11(12,13)14)10(18)16-5-8-15-3-4-19-8/h3-4,7,9,17H,5-6H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyGOSALKJOVKUIFY-VIFPVBQESA-N
MW295.33 g/mol
LogP1.94
Rot. Bonds6

About (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide

(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 127266778) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide
PubChem CID127266778
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCC(C)[C@H](NCC(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H16F3N3OS/c1-7(2)9(17-6-11(12,13)14)10(18)16-5-8-15-3-4-19-8/h3-4,7,9,17H,5-6H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyGOSALKJOVKUIFY-VIFPVBQESA-N
XLogP1.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide (CID 127266778) is (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide is CC(C)[C@H](NCC(F)(F)F)C(=O)NCc1nccs1.
What is the InChIKey of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide?
The InChIKey is GOSALKJOVKUIFY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-7(2)9(17-6-11(12,13)14)10(18)16-5-8-15-3-4-19-8/h3-4,7,9,17H,5-6H2,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide?
(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 295.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 127266778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).