1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C22H21FN6O3S — CID 42092673

IUPAC1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)c1nc(-c3cccs3)n(-c3ccc(F)cc3)n1)C2=O
InChIInChI=1S/C22H21FN6O3S/c1-13-8-10-22(11-9-13)20(31)29(21(32)25-22)27-19(30)17-24-18(16-3-2-12-33-16)28(26-17)15-6-4-14(23)5-7-15/h2-7,12-13H,8-11H2,1H3,(H,25,32)(H,27,30)
InChIKeyXHPWVXVICJGMTI-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.28
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 42092673) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID42092673
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)c1nc(-c3cccs3)n(-c3ccc(F)cc3)n1)C2=O
InChIInChI=1S/C22H21FN6O3S/c1-13-8-10-22(11-9-13)20(31)29(21(32)25-22)27-19(30)17-24-18(16-3-2-12-33-16)28(26-17)15-6-4-14(23)5-7-15/h2-7,12-13H,8-11H2,1H3,(H,25,32)(H,27,30)
InChIKeyXHPWVXVICJGMTI-UHFFFAOYSA-N
XLogP3.28
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 42092673) is 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC1CCC2(CC1)NC(=O)N(NC(=O)c1nc(-c3cccs3)n(-c3ccc(F)cc3)n1)C2=O.
What is the InChIKey of 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is XHPWVXVICJGMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-13-8-10-22(11-9-13)20(31)29(21(32)25-22)27-19(30)17-24-18(16-3-2-12-33-16)28(26-17)15-6-4-14(23)5-7-15/h2-7,12-13H,8-11H2,1H3,(H,25,32)(H,27,30).
What are the key properties of 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42092673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).