N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C21H26N6O3S — CID 645897

IUPACN-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C21H26N6O3S/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)31-13-16(28)22-14-9-5-6-10-15(14)27-11-7-4-8-12-27/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,28)
InChIKeyRUXAVZBLCDLAAO-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.69
Rot. Bonds5

About N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 645897) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID645897
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C21H26N6O3S/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)31-13-16(28)22-14-9-5-6-10-15(14)27-11-7-4-8-12-27/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,28)
InChIKeyRUXAVZBLCDLAAO-UHFFFAOYSA-N
XLogP1.69
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 645897) is N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O.
What is the InChIKey of N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is RUXAVZBLCDLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)31-13-16(28)22-14-9-5-6-10-15(14)27-11-7-4-8-12-27/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,28).
What are the key properties of N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 442.55 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).