8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

C24H29N7O2S2 — CID 4192205

About 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 4192205) has the molecular formula C24H29N7O2S2 and a molecular weight of 511.68 g/mol. Its IUPAC name is 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• PubChem CID: 4192205
• Molecular Formula: C24H29N7O2S2
• Molecular Weight: 511.68 g/mol
• Exact Mass: 511.18
• IUPAC Name: 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• SMILES: Cc1nnc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C24H29N7O2S2/c1-16-26-27-23(35-16)34-14-13-31-19-20(28(2)24(33)29(3)21(19)32)25-22(31)30-11-9-18(10-12-30)15-17-7-5-4-6-8-17/h4-8,18H,9-15H2,1-3H3
• InChIKey: JTKXBLKWQZTAEN-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 90.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.68
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

The IUPAC name of 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 4192205) is 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

What is the SMILES notation for 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

The canonical SMILES for 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1nnc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1.

What is the InChIKey of 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

The InChIKey is JTKXBLKWQZTAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S2/c1-16-26-27-23(35-16)34-14-13-31-19-20(28(2)24(33)29(3)21(19)32)25-22(31)30-11-9-18(10-12-30)15-17-7-5-4-6-8-17/h4-8,18H,9-15H2,1-3H3.

What are the key properties of 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione has a molecular weight of 511.68 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 4192205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).