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

C17H17N5O2 — CID 166416546

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESC#CCCC1(CCNC(=O)c2cccc(-c3nnc(C)o3)c2)N=N1
InChIInChI=1S/C17H17N5O2/c1-3-4-8-17(21-22-17)9-10-18-15(23)13-6-5-7-14(11-13)16-20-19-12(2)24-16/h1,5-7,11H,4,8-10H2,2H3,(H,18,23)
InChIKeyNGNCGAZXPWXPOU-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.74
Rot. Bonds7

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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (PubChem CID 166416546) 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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
PubChem CID166416546
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESC#CCCC1(CCNC(=O)c2cccc(-c3nnc(C)o3)c2)N=N1
InChIInChI=1S/C17H17N5O2/c1-3-4-8-17(21-22-17)9-10-18-15(23)13-6-5-7-14(11-13)16-20-19-12(2)24-16/h1,5-7,11H,4,8-10H2,2H3,(H,18,23)
InChIKeyNGNCGAZXPWXPOU-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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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-(2,6-difluorophenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 99817536
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 167847486
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 154872250
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 95904490
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 166419183
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
CID 166416909
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
CID 166416549
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)benzamide
CID 155963899

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (CID 166416546) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is C#CCCC1(CCNC(=O)c2cccc(-c3nnc(C)o3)c2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The InChIKey is NGNCGAZXPWXPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-4-8-17(21-22-17)9-10-18-15(23)13-6-5-7-14(11-13)16-20-19-12(2)24-16/h1,5-7,11H,4,8-10H2,2H3,(H,18,23).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is sourced from PubChem (CID 166416546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).