2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

C22H24N6O4S2 — CID 3172868

About 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3172868) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 3172868
• Molecular Formula: C22H24N6O4S2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CCCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C22H24N6O4S2/c1-5-10-28-17-18(26(2)22(31)27(3)19(17)30)25-21(28)34-12-16(29)24-20-23-15(11-33-20)13-6-8-14(32-4)9-7-13/h6-9,11H,5,10,12H2,1-4H3,(H,23,24,29)
• InChIKey: XQIDVDCJAXVZOO-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 3172868) is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is XQIDVDCJAXVZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-5-10-28-17-18(26(2)22(31)27(3)19(17)30)25-21(28)34-12-16(29)24-20-23-15(11-33-20)13-6-8-14(32-4)9-7-13/h6-9,11H,5,10,12H2,1-4H3,(H,23,24,29).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 500.61 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3172868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).