2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide

C14H21N7O — CID 166416785

IUPAC2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
SMILESC#CCCC1(CCNC(=O)Cn2nnc(C(C)(C)C)n2)N=N1
InChIInChI=1S/C14H21N7O/c1-5-6-7-14(18-19-14)8-9-15-11(22)10-21-17-12(16-20-21)13(2,3)4/h1H,6-10H2,2-4H3,(H,15,22)
InChIKeyOBIDKCSCNBXOEH-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.05
Rot. Bonds7

About 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide

2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide (PubChem CID 166416785) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
PubChem CID166416785
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
SMILESC#CCCC1(CCNC(=O)Cn2nnc(C(C)(C)C)n2)N=N1
InChIInChI=1S/C14H21N7O/c1-5-6-7-14(18-19-14)8-9-15-11(22)10-21-17-12(16-20-21)13(2,3)4/h1H,6-10H2,2-4H3,(H,15,22)
InChIKeyOBIDKCSCNBXOEH-UHFFFAOYSA-N
XLogP1.05
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 166409852
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)acetamide
CID 166416747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 166416441
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
CID 166429683
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
CID 167921988
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809
2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone
CID 167861871
2-(5-tert-butyltetrazol-2-yl)-N-phenoxyacetamide
CID 166268600

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide (CID 166416785) is 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide is C#CCCC1(CCNC(=O)Cn2nnc(C(C)(C)C)n2)N=N1.
What is the InChIKey of 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide?
The InChIKey is OBIDKCSCNBXOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-5-6-7-14(18-19-14)8-9-15-11(22)10-21-17-12(16-20-21)13(2,3)4/h1H,6-10H2,2-4H3,(H,15,22).
What are the key properties of 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide?
2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide has a molecular weight of 303.37 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide is sourced from PubChem (CID 166416785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).