3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C14H13N3O4 — CID 106406620

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2ncon2)cc1C#CCO
InChIInChI=1S/C14H13N3O4/c1-20-12-5-4-11(7-10(12)3-2-6-18)14(19)15-8-13-16-9-21-17-13/h4-5,7,9,18H,6,8H2,1H3,(H,15,19)
InChIKeyQVNMTXNJWBAGRL-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.35
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106406620) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106406620
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2ncon2)cc1C#CCO
InChIInChI=1S/C14H13N3O4/c1-20-12-5-4-11(7-10(12)3-2-6-18)14(19)15-8-13-16-9-21-17-13/h4-5,7,9,18H,6,8H2,1H3,(H,15,19)
InChIKeyQVNMTXNJWBAGRL-UHFFFAOYSA-N
XLogP0.35
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.35
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-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406647
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
4-(4-hydroxybut-1-ynyl)-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406653
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406637
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-(thiadiazol-5-yl)benzamide
CID 114913750
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyridazin-3-ylbenzamide
CID 116787556

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106406620) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is COc1ccc(C(=O)NCc2ncon2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is QVNMTXNJWBAGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-20-12-5-4-11(7-10(12)3-2-6-18)14(19)15-8-13-16-9-21-17-13/h4-5,7,9,18H,6,8H2,1H3,(H,15,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 287.28 g/mol, XLogP of 0.35, 4 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-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106406620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).