2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide

C20H20N2O2S — CID 86973043

IUPAC2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCc1ccc(O)cc1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H20N2O2S/c23-17-10-8-15(9-11-17)7-4-12-21-20(24)18-14-25-19(22-18)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,23H,4,7,12-13H2,(H,21,24)
InChIKeyNATOHMYWWPYRJJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.80
Rot. Bonds7

About 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide

2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 86973043) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID86973043
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCc1ccc(O)cc1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H20N2O2S/c23-17-10-8-15(9-11-17)7-4-12-21-20(24)18-14-25-19(22-18)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,23H,4,7,12-13H2,(H,21,24)
InChIKeyNATOHMYWWPYRJJ-UHFFFAOYSA-N
XLogP3.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86972972
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 70713753
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119405606
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 120525274
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 38738978
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide (CID 86973043) is 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide is O=C(NCCCc1ccc(O)cc1)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NATOHMYWWPYRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-17-10-8-15(9-11-17)7-4-12-21-20(24)18-14-25-19(22-18)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,23H,4,7,12-13H2,(H,21,24).
What are the key properties of 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).