2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid

C18H17F3N4O3S — CID 46905616

IUPAC2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4OS.C2HF3O2/c17-9-16(7-13(16)11-4-2-1-3-5-11)20-15(21)14(18)6-12-8-19-10-22-12;3-2(4,5)1(6)7/h1-5,8,10,13-14H,6-7,18H2,(H,20,21);(H,6,7)/t13-,14?,16+;/m0./s1
InChIKeyAJGLLPBWNPILPL-ABULVECESA-N
MW426.42 g/mol
LogP2.21
Rot. Bonds5

About 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid

2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 46905616) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID46905616
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4OS.C2HF3O2/c17-9-16(7-13(16)11-4-2-1-3-5-11)20-15(21)14(18)6-12-8-19-10-22-12;3-2(4,5)1(6)7/h1-5,8,10,13-14H,6-7,18H2,(H,20,21);(H,6,7)/t13-,14?,16+;/m0./s1
InChIKeyAJGLLPBWNPILPL-ABULVECESA-N
XLogP2.21
TPSA129.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid (CID 46905616) is 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid is N#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AJGLLPBWNPILPL-ABULVECESA-N. The full InChI is InChI=1S/C16H16N4OS.C2HF3O2/c17-9-16(7-13(16)11-4-2-1-3-5-11)20-15(21)14(18)6-12-8-19-10-22-12;3-2(4,5)1(6)7/h1-5,8,10,13-14H,6-7,18H2,(H,20,21);(H,6,7)/t13-,14?,16+;/m0./s1.
What are the key properties of 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).