N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide

C15H19N5O2 — CID 166430030

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cc2cnn3c2OCCC3)N=N1
InChIInChI=1S/C15H19N5O2/c1-2-3-5-15(18-19-15)6-7-16-13(21)10-12-11-17-20-8-4-9-22-14(12)20/h1,11H,3-10H2,(H,16,21)
InChIKeyKXPPYDHLRYVCHC-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.29
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide (PubChem CID 166430030) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
PubChem CID166430030
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cc2cnn3c2OCCC3)N=N1
InChIInChI=1S/C15H19N5O2/c1-2-3-5-15(18-19-15)6-7-16-13(21)10-12-11-17-20-8-4-9-22-14(12)20/h1,11H,3-10H2,(H,16,21)
InChIKeyKXPPYDHLRYVCHC-UHFFFAOYSA-N
XLogP1.29
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.29
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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide (CID 166430030) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide is C#CCCC1(CCNC(=O)Cc2cnn3c2OCCC3)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide?
The InChIKey is KXPPYDHLRYVCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-2-3-5-15(18-19-15)6-7-16-13(21)10-12-11-17-20-8-4-9-22-14(12)20/h1,11H,3-10H2,(H,16,21).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide has a molecular weight of 301.35 g/mol, XLogP of 1.29, 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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide is sourced from PubChem (CID 166430030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).