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

C19H20FN5O2S — CID 20942899

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

2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 20942899) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 20942899
• Molecular Formula: C19H20FN5O2S
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.13
• IUPAC Name: 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1cnc2sc(N3CCCCCC3)nn2c1=O
• InChI: InChI=1S/C19H20FN5O2S/c20-14-7-5-13(6-8-14)11-21-16(26)15-12-22-18-25(17(15)27)23-19(28-18)24-9-3-1-2-4-10-24/h5-8,12H,1-4,9-11H2,(H,21,26)
• InChIKey: WQOLGSKKGMTGPI-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 20942899) is 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc(F)cc1)c1cnc2sc(N3CCCCCC3)nn2c1=O.

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

The InChIKey is WQOLGSKKGMTGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c20-14-7-5-13(6-8-14)11-21-16(26)15-12-22-18-25(17(15)27)23-19(28-18)24-9-3-1-2-4-10-24/h5-8,12H,1-4,9-11H2,(H,21,26).

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

2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 20942899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).