3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide

C13H11N3O3S — CID 114913750

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2cnns2)cc1C#CCO
InChIInChI=1S/C13H11N3O3S/c1-19-11-5-4-10(7-9(11)3-2-6-17)13(18)15-12-8-14-16-20-12/h4-5,7-8,17H,6H2,1H3,(H,15,18)
InChIKeyRNOSXTVFXDBASI-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.14
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide (PubChem CID 114913750) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide
PubChem CID114913750
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2cnns2)cc1C#CCO
InChIInChI=1S/C13H11N3O3S/c1-19-11-5-4-10(7-9(11)3-2-6-17)13(18)15-12-8-14-16-20-12/h4-5,7-8,17H,6H2,1H3,(H,15,18)
InChIKeyRNOSXTVFXDBASI-UHFFFAOYSA-N
XLogP1.14
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 61033971
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyridazin-3-ylbenzamide
CID 116787556
3-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)pyridine-2-carboxamide
CID 107523313
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63960550
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
5-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)thiophene-2-carboxamide
CID 114913751
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide (CID 114913750) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide is COc1ccc(C(=O)Nc2cnns2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide?
The InChIKey is RNOSXTVFXDBASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-19-11-5-4-10(7-9(11)3-2-6-17)13(18)15-12-8-14-16-20-12/h4-5,7-8,17H,6H2,1H3,(H,15,18).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide has a molecular weight of 289.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide is sourced from PubChem (CID 114913750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).