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

C19H21N5O2 — CID 154773462

IUPACN-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NC(C)c2nc(Cc3ccccc3)no2)N=N1
InChIInChI=1S/C19H21N5O2/c1-3-4-11-19(23-24-19)12-10-17(25)20-14(2)18-21-16(22-26-18)13-15-8-6-5-7-9-15/h1,5-9,14H,4,10-13H2,2H3,(H,20,25)
InChIKeyCTPQTUOLOYEGRD-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.19
Rot. Bonds9

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

N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 154773462) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
PubChem CID154773462
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NC(C)c2nc(Cc3ccccc3)no2)N=N1
InChIInChI=1S/C19H21N5O2/c1-3-4-11-19(23-24-19)12-10-17(25)20-14(2)18-21-16(22-26-18)13-15-8-6-5-7-9-15/h1,5-9,14H,4,10-13H2,2H3,(H,20,25)
InChIKeyCTPQTUOLOYEGRD-UHFFFAOYSA-N
XLogP3.19
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.19
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

1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111841207
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111840880
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 119344382
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 111841214
(2S)-2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylsulfanylbutanamide
CID 119344376
N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 96543683
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
CID 119344384
(2S,5R)-5-(aminomethyl)-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide
CID 120796390
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383
(2S,5R)-5-(aminomethyl)-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120796389

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The IUPAC name of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 154773462) is N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The canonical SMILES for N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)NC(C)c2nc(Cc3ccccc3)no2)N=N1.
What is the InChIKey of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The InChIKey is CTPQTUOLOYEGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-4-11-19(23-24-19)12-10-17(25)20-14(2)18-21-16(22-26-18)13-15-8-6-5-7-9-15/h1,5-9,14H,4,10-13H2,2H3,(H,20,25).
What are the key properties of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 351.41 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 154773462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).