N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25FN6O4S — CID 29387226

IUPACN-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C22H25FN6O4S/c1-2-12-28-17(13-33-16-9-5-4-8-15(16)23)25-26-21(28)34-14-18(30)27-29-19(31)22(24-20(29)32)10-6-3-7-11-22/h2,4-5,8-9H,1,3,6-7,10-14H2,(H,24,32)(H,27,30)
InChIKeyJXQOUFKGTMETBW-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.56
Rot. Bonds9

About N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 29387226) has the molecular formula C22H25FN6O4S and a molecular weight of 488.55 g/mol. Its IUPAC name is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID29387226
Molecular FormulaC22H25FN6O4S
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC NameN-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C22H25FN6O4S/c1-2-12-28-17(13-33-16-9-5-4-8-15(16)23)25-26-21(28)34-14-18(30)27-29-19(31)22(24-20(29)32)10-6-3-7-11-22/h2,4-5,8-9H,1,3,6-7,10-14H2,(H,24,32)(H,27,30)
InChIKeyJXQOUFKGTMETBW-UHFFFAOYSA-N
XLogP2.56
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2103485
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 47093862
N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126352531
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25468103
N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24523610
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2529114
3-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856462
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17304935
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 5160675
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 29387226) is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JXQOUFKGTMETBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4S/c1-2-12-28-17(13-33-16-9-5-4-8-15(16)23)25-26-21(28)34-14-18(30)27-29-19(31)22(24-20(29)32)10-6-3-7-11-22/h2,4-5,8-9H,1,3,6-7,10-14H2,(H,24,32)(H,27,30).
What are the key properties of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.55 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29387226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).