2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide

C22H28N6O3S — CID 647945

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H28N6O3S/c1-4-28-18-19(25(2)22(31)26(3)20(18)30)24-21(28)32-14-17(29)23-15-10-6-7-11-16(15)27-12-8-5-9-13-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,23,29)
InChIKeyPYKCRUNZXSHNNK-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.17
Rot. Bonds6

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide (PubChem CID 647945) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide
PubChem CID647945
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H28N6O3S/c1-4-28-18-19(25(2)22(31)26(3)20(18)30)24-21(28)32-14-17(29)23-15-10-6-7-11-16(15)27-12-8-5-9-13-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,23,29)
InChIKeyPYKCRUNZXSHNNK-UHFFFAOYSA-N
XLogP2.17
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide 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 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide (CID 647945) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
The InChIKey is PYKCRUNZXSHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-4-28-18-19(25(2)22(31)26(3)20(18)30)24-21(28)32-14-17(29)23-15-10-6-7-11-16(15)27-12-8-5-9-13-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,23,29).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 647945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).