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

C12H9N3O2S — CID 65216612

IUPACN-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(C#CCO)cc1)c1csnn1
InChIInChI=1S/C12H9N3O2S/c16-7-1-2-9-3-5-10(6-4-9)13-12(17)11-8-18-15-14-11/h3-6,8,16H,7H2,(H,13,17)
InChIKeyADUOVOWSPHTCRO-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.13
Rot. Bonds2

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

N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide (PubChem CID 65216612) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
PubChem CID65216612
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(C#CCO)cc1)c1csnn1
InChIInChI=1S/C12H9N3O2S/c16-7-1-2-9-3-5-10(6-4-9)13-12(17)11-8-18-15-14-11/h3-6,8,16H,7H2,(H,13,17)
InChIKeyADUOVOWSPHTCRO-UHFFFAOYSA-N
XLogP1.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.13
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]pyridine-2-carboxamide
CID 60802763
N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide
CID 65216183
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973932
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62958260
N-[4-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 60803102
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
N-(2H-benzotriazol-5-yl)thiadiazole-4-carboxamide
CID 71918391
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
N-(6-amino-3-pyridinyl)thiadiazole-4-carboxamide
CID 65216177
3-fluoro-N-[4-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803966

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide (CID 65216612) is N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(C#CCO)cc1)c1csnn1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide?
The InChIKey is ADUOVOWSPHTCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-7-1-2-9-3-5-10(6-4-9)13-12(17)11-8-18-15-14-11/h3-6,8,16H,7H2,(H,13,17).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide?
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide has a molecular weight of 259.29 g/mol, XLogP of 1.13, 2 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]thiadiazole-4-carboxamide is sourced from PubChem (CID 65216612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).