2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C22H20N4OS — CID 70694425

IUPAC2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(C#Cc2ccccc2)n1
InChIInChI=1S/C22H20N4OS/c27-22(19-16-28-21(24-19)11-10-17-6-2-1-3-7-17)25-18-8-4-5-9-20(18)26-14-12-23-13-15-26/h1-9,16,23H,12-15H2,(H,25,27)
InChIKeyLBGDSTFVJVZORQ-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.20
Rot. Bonds3

About 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 70694425) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID70694425
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(C#Cc2ccccc2)n1
InChIInChI=1S/C22H20N4OS/c27-22(19-16-28-21(24-19)11-10-17-6-2-1-3-7-17)25-18-8-4-5-9-20(18)26-14-12-23-13-15-26/h1-9,16,23H,12-15H2,(H,25,27)
InChIKeyLBGDSTFVJVZORQ-UHFFFAOYSA-N
XLogP3.20
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.20
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-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 70694425) is 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(C#Cc2ccccc2)n1.
What is the InChIKey of 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LBGDSTFVJVZORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c27-22(19-16-28-21(24-19)11-10-17-6-2-1-3-7-17)25-18-8-4-5-9-20(18)26-14-12-23-13-15-26/h1-9,16,23H,12-15H2,(H,25,27).
What are the key properties of 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70694425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).