2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C20H30N6O2S — CID 53023949

About 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53023949) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53023949
• Molecular Formula: C20H30N6O2S
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.22
• IUPAC Name: 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: CC1CCCN(c2nn3c(C(=O)NCCCN4CCCCC4)cc(=O)nc3s2)C1
• InChI: InChI=1S/C20H30N6O2S/c1-15-7-5-12-25(14-15)20-23-26-16(13-17(27)22-19(26)29-20)18(28)21-8-6-11-24-9-3-2-4-10-24/h13,15H,2-12,14H2,1H3,(H,21,28)
• InChIKey: FHMJTWXZALRAJJ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53023949) is 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CC1CCCN(c2nn3c(C(=O)NCCCN4CCCCC4)cc(=O)nc3s2)C1.

What is the InChIKey of 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The InChIKey is FHMJTWXZALRAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-15-7-5-12-25(14-15)20-23-26-16(13-17(27)22-19(26)29-20)18(28)21-8-6-11-24-9-3-2-4-10-24/h13,15H,2-12,14H2,1H3,(H,21,28).

What are the key properties of 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53023949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).