N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

C22H20N2O2S — CID 66635506

IUPACN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(C#Cc2ccc(C(C)NC(=O)c3cncs3)cc2)cc1
InChIInChI=1S/C22H20N2O2S/c1-3-26-20-12-8-18(9-13-20)5-4-17-6-10-19(11-7-17)16(2)24-22(25)21-14-23-15-27-21/h6-16H,3H2,1-2H3,(H,24,25)
InChIKeyXKNYQUFLKKMNCO-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.43
Rot. Bonds5

About N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 66635506) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID66635506
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(C#Cc2ccc(C(C)NC(=O)c3cncs3)cc2)cc1
InChIInChI=1S/C22H20N2O2S/c1-3-26-20-12-8-18(9-13-20)5-4-17-6-10-19(11-7-17)16(2)24-22(25)21-14-23-15-27-21/h6-16H,3H2,1-2H3,(H,24,25)
InChIKeyXKNYQUFLKKMNCO-UHFFFAOYSA-N
XLogP4.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 66635506) is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is CCOc1ccc(C#Cc2ccc(C(C)NC(=O)c3cncs3)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XKNYQUFLKKMNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-3-26-20-12-8-18(9-13-20)5-4-17-6-10-19(11-7-17)16(2)24-22(25)21-14-23-15-27-21/h6-16H,3H2,1-2H3,(H,24,25).
What are the key properties of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 66635506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).