2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide

C12H16N4O4S — CID 42979279

IUPAC2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN1C(=O)NC2(CCSC2)C1=O
InChIInChI=1S/C12H16N4O4S/c1-2-4-13-10(19)14-8(17)6-16-9(18)12(15-11(16)20)3-5-21-7-12/h2H,1,3-7H2,(H,15,20)(H2,13,14,17,19)
InChIKeyUDNDJJSWCYQOFI-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.57
Rot. Bonds4

About 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide

2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 42979279) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID42979279
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN1C(=O)NC2(CCSC2)C1=O
InChIInChI=1S/C12H16N4O4S/c1-2-4-13-10(19)14-8(17)6-16-9(18)12(15-11(16)20)3-5-21-7-12/h2H,1,3-7H2,(H,15,20)(H2,13,14,17,19)
InChIKeyUDNDJJSWCYQOFI-UHFFFAOYSA-N
XLogP-0.57
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 2100046
N-benzyl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4878898
N-benzyl-2-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetamide
CID 2460368
2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-phenylphenyl)acetamide
CID 55310160
2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 4804693
N-(benzylcarbamoyl)-3-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 55484732
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-prop-2-enylacetamide
CID 84601367
2-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 40857194
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-prop-2-enylacetamide
CID 60623112
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 42979278
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651877
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(methylcarbamoyl)acetamide
CID 2633637

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide (CID 42979279) is 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CN1C(=O)NC2(CCSC2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is UDNDJJSWCYQOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-2-4-13-10(19)14-8(17)6-16-9(18)12(15-11(16)20)3-5-21-7-12/h2H,1,3-7H2,(H,15,20)(H2,13,14,17,19).
What are the key properties of 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 312.35 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 42979279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).