2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide

C15H12N4OS — CID 175603996

IUPAC2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide
SMILESC#Cc1nc(NC(=O)C(N)Cc2ccccc2C#N)cs1
InChIInChI=1S/C15H12N4OS/c1-2-14-18-13(9-21-14)19-15(20)12(17)7-10-5-3-4-6-11(10)8-16/h1,3-6,9,12H,7,17H2,(H,19,20)
InChIKeyNOARJWUNZKAPQW-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.50
Rot. Bonds4

About 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide

2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide (PubChem CID 175603996) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide
PubChem CID175603996
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide
SMILESC#Cc1nc(NC(=O)C(N)Cc2ccccc2C#N)cs1
InChIInChI=1S/C15H12N4OS/c1-2-14-18-13(9-21-14)19-15(20)12(17)7-10-5-3-4-6-11(10)8-16/h1,3-6,9,12H,7,17H2,(H,19,20)
InChIKeyNOARJWUNZKAPQW-UHFFFAOYSA-N
XLogP1.50
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide (CID 175603996) is 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide is C#Cc1nc(NC(=O)C(N)Cc2ccccc2C#N)cs1.
What is the InChIKey of 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide?
The InChIKey is NOARJWUNZKAPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-2-14-18-13(9-21-14)19-15(20)12(17)7-10-5-3-4-6-11(10)8-16/h1,3-6,9,12H,7,17H2,(H,19,20).
What are the key properties of 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide?
2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide has a molecular weight of 296.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 175603996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).