N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide

C16H16N2O3 — CID 107578159

IUPACN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2cc(C)on2)c1
InChIInChI=1S/C16H16N2O3/c1-11-7-13(5-3-4-6-19)10-14(8-11)17-16(20)15-9-12(2)21-18-15/h7-10,19H,4,6H2,1-2H3,(H,17,20)
InChIKeyCCDHLTKPHWXQKR-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.28
Rot. Bonds3

About N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 107578159) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID107578159
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2cc(C)on2)c1
InChIInChI=1S/C16H16N2O3/c1-11-7-13(5-3-4-6-19)10-14(8-11)17-16(20)15-9-12(2)21-18-15/h7-10,19H,4,6H2,1-2H3,(H,17,20)
InChIKeyCCDHLTKPHWXQKR-UHFFFAOYSA-N
XLogP2.28
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.28
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

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
CID 107578204
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107578185
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 3236095
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60804396
5-(4-hydroxybut-1-ynyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 62960232

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 107578159) is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C#CCCO)cc(NC(=O)c2cc(C)on2)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is CCDHLTKPHWXQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-7-13(5-3-4-6-19)10-14(8-11)17-16(20)15-9-12(2)21-18-15/h7-10,19H,4,6H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 107578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).