2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide

C21H18N2O2S — CID 70930832

IUPAC2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C#Cc2ccc(O)cc2)sc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H18N2O2S/c1-14(17-6-4-3-5-7-17)23-21(25)20-15(2)22-19(26-20)13-10-16-8-11-18(24)12-9-16/h3-9,11-12,14,24H,1-2H3,(H,23,25)
InChIKeyOGFNHIZGGWGQBO-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.05
Rot. Bonds3

About 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide

2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 70930832) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
PubChem CID70930832
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C#Cc2ccc(O)cc2)sc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H18N2O2S/c1-14(17-6-4-3-5-7-17)23-21(25)20-15(2)22-19(26-20)13-10-16-8-11-18(24)12-9-16/h3-9,11-12,14,24H,1-2H3,(H,23,25)
InChIKeyOGFNHIZGGWGQBO-UHFFFAOYSA-N
XLogP4.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(methylamino)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110386327
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977
2-(methoxymethyl)-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110374805
4-methyl-2-(phenylcarbamoylamino)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 16897031
N-[(4-chlorophenyl)methyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 44596299
4-methyl-2-phenyl-N-[(1S)-1-pyridin-4-ylethyl]-1,3-thiazole-5-carboxamide
CID 39966458
N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 44611178
2-[(3,4-dimethylphenoxy)methyl]-4-methyl-N-[(1S)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 97047072
2,4-dimethyl-N-[(1S)-1-pyridin-4-ylethyl]-1,3-thiazole-5-carboxamide
CID 92597751
3-hydroxy-2-methyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 59105971
3-hydroxy-2-methyl-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 59106006
4-methyl-2-(morpholin-4-ylmethyl)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110387457

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide (CID 70930832) is 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C#Cc2ccc(O)cc2)sc1C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OGFNHIZGGWGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14(17-6-4-3-5-7-17)23-21(25)20-15(2)22-19(26-20)13-10-16-8-11-18(24)12-9-16/h3-9,11-12,14,24H,1-2H3,(H,23,25).
What are the key properties of 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide?
2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70930832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).