(3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide

C13H16F3N3O2S — CID 95281991

IUPAC(3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide
SMILESCCCN(CC#N)C(=O)C[C@@](O)(c1nc(C)cs1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2S/c1-3-5-19(6-4-17)10(20)7-12(21,13(14,15)16)11-18-9(2)8-22-11/h8,21H,3,5-7H2,1-2H3/t12-/m1/s1
InChIKeyLMVAHDPTNJBTDW-GFCCVEGCSA-N
MW335.35 g/mol
LogP2.35
Rot. Bonds6

About (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide

(3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide (PubChem CID 95281991) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide.

Molecular Properties

Compound Name(3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide
PubChem CID95281991
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name(3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide
SMILESCCCN(CC#N)C(=O)C[C@@](O)(c1nc(C)cs1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2S/c1-3-5-19(6-4-17)10(20)7-12(21,13(14,15)16)11-18-9(2)8-22-11/h8,21H,3,5-7H2,1-2H3/t12-/m1/s1
InChIKeyLMVAHDPTNJBTDW-GFCCVEGCSA-N
XLogP2.35
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.35
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 (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide?
The IUPAC name of (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide (CID 95281991) is (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide.
What is the SMILES notation for (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide?
The canonical SMILES for (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide is CCCN(CC#N)C(=O)C[C@@](O)(c1nc(C)cs1)C(F)(F)F.
What is the InChIKey of (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide?
The InChIKey is LMVAHDPTNJBTDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-3-5-19(6-4-17)10(20)7-12(21,13(14,15)16)11-18-9(2)8-22-11/h8,21H,3,5-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide?
(3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide has a molecular weight of 335.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyanomethyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-propylbutanamide is sourced from PubChem (CID 95281991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).