2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C18H20N6O2S — CID 20942887

About 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 20942887) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 20942887
• Molecular Formula: C18H20N6O2S
• Molecular Weight: 384.47 g/mol
• Exact Mass: 384.14
• IUPAC Name: 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: O=C(NCc1ccccn1)c1cnc2sc(N3CCCCCC3)nn2c1=O
• InChI: InChI=1S/C18H20N6O2S/c25-15(20-11-13-7-3-4-8-19-13)14-12-21-17-24(16(14)26)22-18(27-17)23-9-5-1-2-6-10-23/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,20,25)
• InChIKey: SMRCBHCRUXXQHP-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 20942887) is 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccccn1)c1cnc2sc(N3CCCCCC3)nn2c1=O.

What is the InChIKey of 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is SMRCBHCRUXXQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c25-15(20-11-13-7-3-4-8-19-13)14-12-21-17-24(16(14)26)22-18(27-17)23-9-5-1-2-6-10-23/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,20,25).

What are the key properties of 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 384.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 20942887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).