N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide

C13H11N3O2S — CID 65215156

IUPACN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1ccc(C#CCO)cc1)c1cnns1
InChIInChI=1S/C13H11N3O2S/c17-7-1-2-10-3-5-11(6-4-10)8-14-13(18)12-9-15-16-19-12/h3-6,9,17H,7-8H2,(H,14,18)
InChIKeyAPBRCACLRRGRLA-UHFFFAOYSA-N
MW273.32 g/mol
LogP0.81
Rot. Bonds3

About N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide

N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide (PubChem CID 65215156) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
PubChem CID65215156
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1ccc(C#CCO)cc1)c1cnns1
InChIInChI=1S/C13H11N3O2S/c17-7-1-2-10-3-5-11(6-4-10)8-14-13(18)12-9-15-16-19-12/h3-6,9,17H,7-8H2,(H,14,18)
InChIKeyAPBRCACLRRGRLA-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-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215157
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922411
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]thiadiazole-5-carboxamide
CID 65215724
N-benzyl-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62958951
3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 80641037
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide
CID 65215264
N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 114313133
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678
4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982374
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide (CID 65215156) is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide is O=C(NCc1ccc(C#CCO)cc1)c1cnns1.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
The InChIKey is APBRCACLRRGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-7-1-2-10-3-5-11(6-4-10)8-14-13(18)12-9-15-16-19-12/h3-6,9,17H,7-8H2,(H,14,18).
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide?
N-[[4-(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-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65215156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).