N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide

C17H23N5O3 — CID 166429686

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
SMILESC#CCCC1(CCNC(=O)CC2CCCCC23NC(=O)NC3=O)N=N1
InChIInChI=1S/C17H23N5O3/c1-2-3-7-16(21-22-16)9-10-18-13(23)11-12-6-4-5-8-17(12)14(24)19-15(25)20-17/h1,12H,3-11H2,(H,18,23)(H2,19,20,24,25)
InChIKeySZDYPXPOPUNATJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.23
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide (PubChem CID 166429686) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
PubChem CID166429686
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
SMILESC#CCCC1(CCNC(=O)CC2CCCCC23NC(=O)NC3=O)N=N1
InChIInChI=1S/C17H23N5O3/c1-2-3-7-16(21-22-16)9-10-18-13(23)11-12-6-4-5-8-17(12)14(24)19-15(25)20-17/h1,12H,3-11H2,(H,18,23)(H2,19,20,24,25)
InChIKeySZDYPXPOPUNATJ-UHFFFAOYSA-N
XLogP1.23
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(5R,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566497
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide
CID 166416836
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide
CID 166410056
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide
CID 146152654
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 167784530
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 166419184
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate
CID 97071794
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 166409827
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide
CID 166416726
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 166430032

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide (CID 166429686) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide is C#CCCC1(CCNC(=O)CC2CCCCC23NC(=O)NC3=O)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide?
The InChIKey is SZDYPXPOPUNATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-3-7-16(21-22-16)9-10-18-13(23)11-12-6-4-5-8-17(12)14(24)19-15(25)20-17/h1,12H,3-11H2,(H,18,23)(H2,19,20,24,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide has a molecular weight of 345.40 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide is sourced from PubChem (CID 166429686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).