N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

C17H17N5O2 — CID 167847486

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccccc2-c2nc(C)no2)N=N1
InChIInChI=1S/C17H17N5O2/c1-3-4-9-17(21-22-17)10-11-18-15(23)13-7-5-6-8-14(13)16-19-12(2)20-24-16/h1,5-8H,4,9-11H2,2H3,(H,18,23)
InChIKeyLMWUGQPWUFLROO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.74
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 167847486) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID167847486
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccccc2-c2nc(C)no2)N=N1
InChIInChI=1S/C17H17N5O2/c1-3-4-9-17(21-22-17)10-11-18-15(23)13-7-5-6-8-14(13)16-19-12(2)20-24-16/h1,5-8H,4,9-11H2,2H3,(H,18,23)
InChIKeyLMWUGQPWUFLROO-UHFFFAOYSA-N
XLogP2.74
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 167847486) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is C#CCCC1(CCNC(=O)c2ccccc2-c2nc(C)no2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is LMWUGQPWUFLROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-4-9-17(21-22-17)10-11-18-15(23)13-7-5-6-8-14(13)16-19-12(2)20-24-16/h1,5-8H,4,9-11H2,2H3,(H,18,23).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 323.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 167847486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).