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

C19H21F3N4OS — CID 10194447

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C19H21F3N4OS/c1-12(2)11-15(17(27)24-8-7-23)26-16(19(20,21)22)13-3-5-14(6-4-13)18-25-9-10-28-18/h3-6,9-10,12,15-16,26H,8,11H2,1-2H3,(H,24,27)/t15-,16-/m0/s1
InChIKeyFQZHBMQEEUCQNE-HOTGVXAUSA-N
MW410.47 g/mol
LogP4.06
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide (PubChem CID 10194447) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide
PubChem CID10194447
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C19H21F3N4OS/c1-12(2)11-15(17(27)24-8-7-23)26-16(19(20,21)22)13-3-5-14(6-4-13)18-25-9-10-28-18/h3-6,9-10,12,15-16,26H,8,11H2,1-2H3,(H,24,27)/t15-,16-/m0/s1
InChIKeyFQZHBMQEEUCQNE-HOTGVXAUSA-N
XLogP4.06
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.06
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-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide (CID 10194447) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
The InChIKey is FQZHBMQEEUCQNE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-12(2)11-15(17(27)24-8-7-23)26-16(19(20,21)22)13-3-5-14(6-4-13)18-25-9-10-28-18/h3-6,9-10,12,15-16,26H,8,11H2,1-2H3,(H,24,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide has a molecular weight of 410.47 g/mol, XLogP of 4.06, 8 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-[[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 10194447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).