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

C16H16N4OS — CID 44584805

IUPAC2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide
SMILESN#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16N4OS/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/h1-5,8,10,13-14H,6-7,18H2,(H,20,21)/t13-,14?,16+/m0/s1
InChIKeyZDIWELBONJHKGV-XWDNMSNZSA-N
MW312.40 g/mol
LogP1.58
Rot. Bonds5

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

2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide (PubChem CID 44584805) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide
PubChem CID44584805
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide
SMILESN#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16N4OS/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/h1-5,8,10,13-14H,6-7,18H2,(H,20,21)/t13-,14?,16+/m0/s1
InChIKeyZDIWELBONJHKGV-XWDNMSNZSA-N
XLogP1.58
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide (CID 44584805) is 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide is N#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide?
The InChIKey is ZDIWELBONJHKGV-XWDNMSNZSA-N. The full InChI is InChI=1S/C16H16N4OS/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/h1-5,8,10,13-14H,6-7,18H2,(H,20,21)/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-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide has a molecular weight of 312.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 44584805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).