N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide

C13H11N3O2S — CID 107577931

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
SMILESCc1cc(C#CCO)cc(NC(=O)c2cnns2)c1
InChIInChI=1S/C13H11N3O2S/c1-9-5-10(3-2-4-17)7-11(6-9)15-13(18)12-8-14-16-19-12/h5-8,17H,4H2,1H3,(H,15,18)
InChIKeyZYOFLHRDSZCUSH-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.44
Rot. Bonds2

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide (PubChem CID 107577931) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
PubChem CID107577931
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
SMILESCc1cc(C#CCO)cc(NC(=O)c2cnns2)c1
InChIInChI=1S/C13H11N3O2S/c1-9-5-10(3-2-4-17)7-11(6-9)15-13(18)12-8-14-16-19-12/h5-8,17H,4H2,1H3,(H,15,18)
InChIKeyZYOFLHRDSZCUSH-UHFFFAOYSA-N
XLogP1.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]thiadiazole-5-carboxamide
CID 65215724
N-(3-bromo-5-methylphenyl)thiadiazole-5-carboxamide
CID 104938594
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide
CID 107578036
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 107577952
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpyridine-2-carboxamide
CID 107578107
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide (CID 107577931) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide is Cc1cc(C#CCO)cc(NC(=O)c2cnns2)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide?
The InChIKey is ZYOFLHRDSZCUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-5-10(3-2-4-17)7-11(6-9)15-13(18)12-8-14-16-19-12/h5-8,17H,4H2,1H3,(H,15,18).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide has a molecular weight of 273.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 107577931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).