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

C13H17F3N4OS — CID 87345783

IUPAC(2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)[C@@H](c1nccs1)C(F)(F)F
InChIInChI=1S/C13H17F3N4OS/c1-8(2)7-9(11(18)21)20(5-3-17)10(13(14,15)16)12-19-4-6-22-12/h4,6,8-10H,5,7H2,1-2H3,(H2,18,21)/t9-,10-/m0/s1
InChIKeyLHFAOSDXGISIJK-UWVGGRQHSA-N
MW334.37 g/mol
LogP2.47
Rot. Bonds7

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

(2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide (PubChem CID 87345783) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide
PubChem CID87345783
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)[C@@H](c1nccs1)C(F)(F)F
InChIInChI=1S/C13H17F3N4OS/c1-8(2)7-9(11(18)21)20(5-3-17)10(13(14,15)16)12-19-4-6-22-12/h4,6,8-10H,5,7H2,1-2H3,(H2,18,21)/t9-,10-/m0/s1
InChIKeyLHFAOSDXGISIJK-UWVGGRQHSA-N
XLogP2.47
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
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)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide (CID 87345783) is (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)[C@@H](c1nccs1)C(F)(F)F.
What is the InChIKey of (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide?
The InChIKey is LHFAOSDXGISIJK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c1-8(2)7-9(11(18)21)20(5-3-17)10(13(14,15)16)12-19-4-6-22-12/h4,6,8-10H,5,7H2,1-2H3,(H2,18,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide has a molecular weight of 334.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-[(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).