4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

C14H13ClN4O2 — CID 106406839

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2ccc(C#CCN)c(Cl)c2)no1
InChIInChI=1S/C14H13ClN4O2/c1-9-18-13(19-21-9)8-17-14(20)11-5-4-10(3-2-6-16)12(15)7-11/h4-5,7H,6,8,16H2,1H3,(H,17,20)
InChIKeyRRQDKQUNSXJRLX-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.27
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide (PubChem CID 106406839) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
PubChem CID106406839
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2ccc(C#CCN)c(Cl)c2)no1
InChIInChI=1S/C14H13ClN4O2/c1-9-18-13(19-21-9)8-17-14(20)11-5-4-10(3-2-6-16)12(15)7-11/h4-5,7H,6,8,16H2,1H3,(H,17,20)
InChIKeyRRQDKQUNSXJRLX-UHFFFAOYSA-N
XLogP1.27
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide with MolForge

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406816
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106409201
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-tert-butyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 4233230
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210
4-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-nitrobenzamide
CID 106409218

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide (CID 106406839) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide is Cc1nc(CNC(=O)c2ccc(C#CCN)c(Cl)c2)no1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The InChIKey is RRQDKQUNSXJRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-9-18-13(19-21-9)8-17-14(20)11-5-4-10(3-2-6-16)12(15)7-11/h4-5,7H,6,8,16H2,1H3,(H,17,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide has a molecular weight of 304.74 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide is sourced from PubChem (CID 106406839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).