N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

C23H22N6O3S — CID 44590210

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1
InChIInChI=1S/C23H22N6O3S/c24-16-5-3-14(18-2-1-11-33-18)12-17(16)26-20(30)15-4-6-19(25-13-15)29-9-7-23(8-10-29)21(31)27-22(32)28-23/h1-6,11-13H,7-10,24H2,(H,26,30)(H2,27,28,31,32)
InChIKeyPLMLXVWSKONFFN-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.82
Rot. Bonds4

About N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (PubChem CID 44590210) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
PubChem CID44590210
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1
InChIInChI=1S/C23H22N6O3S/c24-16-5-3-14(18-2-1-11-33-18)12-17(16)26-20(30)15-4-6-19(25-13-15)29-9-7-23(8-10-29)21(31)27-22(32)28-23/h1-6,11-13H,7-10,24H2,(H,26,30)(H2,27,28,31,32)
InChIKeyPLMLXVWSKONFFN-UHFFFAOYSA-N
XLogP2.82
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (CID 44590210) is N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The InChIKey is PLMLXVWSKONFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c24-16-5-3-14(18-2-1-11-33-18)12-17(16)26-20(30)15-4-6-19(25-13-15)29-9-7-23(8-10-29)21(31)27-22(32)28-23/h1-6,11-13H,7-10,24H2,(H,26,30)(H2,27,28,31,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is sourced from PubChem (CID 44590210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).