(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide

C13H17F3N4OS — CID 87345784

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1nccs1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C13H17F3N4OS/c1-8(2)7-9(11(21)18-4-3-17)20-10(13(14,15)16)12-19-5-6-22-12/h5-6,8-10,20H,4,7H2,1-2H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyRTTXZUBBSYPUJE-UWVGGRQHSA-N
MW334.37 g/mol
LogP2.39
Rot. Bonds7

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide (PubChem CID 87345784) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide
PubChem CID87345784
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1nccs1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C13H17F3N4OS/c1-8(2)7-9(11(21)18-4-3-17)20-10(13(14,15)16)12-19-5-6-22-12/h5-6,8-10,20H,4,7H2,1-2H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyRTTXZUBBSYPUJE-UWVGGRQHSA-N
XLogP2.39
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide (CID 87345784) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1nccs1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide?
The InChIKey is RTTXZUBBSYPUJE-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c1-8(2)7-9(11(21)18-4-3-17)20-10(13(14,15)16)12-19-5-6-22-12/h5-6,8-10,20H,4,7H2,1-2H3,(H,18,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide has a molecular weight of 334.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]pentanamide is sourced from PubChem (CID 87345784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).