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

C15H10N4OS — CID 175603997

IUPAC2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESC#Cc1nc(NC(=O)C(N)=Cc2ccccc2C#N)cs1
InChIInChI=1S/C15H10N4OS/c1-2-14-18-13(9-21-14)19-15(20)12(17)7-10-5-3-4-6-11(10)8-16/h1,3-7,9H,17H2,(H,19,20)
InChIKeyQBNJJGHDNICUST-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.93
Rot. Bonds3

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

2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 175603997) has the molecular formula C15H10N4OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID175603997
Molecular FormulaC15H10N4OS
Molecular Weight294.34 g/mol
Exact Mass294.06
IUPAC Name2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESC#Cc1nc(NC(=O)C(N)=Cc2ccccc2C#N)cs1
InChIInChI=1S/C15H10N4OS/c1-2-14-18-13(9-21-14)19-15(20)12(17)7-10-5-3-4-6-11(10)8-16/h1,3-7,9H,17H2,(H,19,20)
InChIKeyQBNJJGHDNICUST-UHFFFAOYSA-N
XLogP1.93
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)prop-2-enamide?
The IUPAC name of 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide (CID 175603997) is 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide 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)prop-2-enamide?
The InChIKey is QBNJJGHDNICUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4OS/c1-2-14-18-13(9-21-14)19-15(20)12(17)7-10-5-3-4-6-11(10)8-16/h1,3-7,9H,17H2,(H,19,20).
What are the key properties of 2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide?
2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 294.34 g/mol, XLogP of 1.93, 3 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)prop-2-enamide is sourced from PubChem (CID 175603997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).