N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide

C13H11N3O2S — CID 65215157

IUPACN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1ccccc1C#CCO)c1cnns1
InChIInChI=1S/C13H11N3O2S/c17-7-3-6-10-4-1-2-5-11(10)8-14-13(18)12-9-15-16-19-12/h1-2,4-5,9,17H,7-8H2,(H,14,18)
InChIKeyOCBNXENLSRNXGW-UHFFFAOYSA-N
MW273.32 g/mol
LogP0.81
Rot. Bonds3

About N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide

N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide (PubChem CID 65215157) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
PubChem CID65215157
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1ccccc1C#CCO)c1cnns1
InChIInChI=1S/C13H11N3O2S/c17-7-3-6-10-4-1-2-5-11(10)8-14-13(18)12-9-15-16-19-12/h1-2,4-5,9,17H,7-8H2,(H,14,18)
InChIKeyOCBNXENLSRNXGW-UHFFFAOYSA-N
XLogP0.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 50.81
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)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156
5-fluoro-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyridine-2-carboxamide
CID 104639396
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 66334378
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
CID 81121475
N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide
CID 65215727
2-cyclopropyl-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]acetamide
CID 55031761
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678
3-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)pyridine-2-carboxamide
CID 107523313
N-[(5-amino-1H-pyrazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 79531188
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 61022281
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 63078905

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide (CID 65215157) is N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide is O=C(NCc1ccccc1C#CCO)c1cnns1.
What is the InChIKey of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
The InChIKey is OCBNXENLSRNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-7-3-6-10-4-1-2-5-11(10)8-14-13(18)12-9-15-16-19-12/h1-2,4-5,9,17H,7-8H2,(H,14,18).
What are the key properties of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide has a molecular weight of 273.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65215157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).