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

C20H23N5O3S — CID 53053758

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

N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053758) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053758
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: CCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12
• InChI: InChI=1S/C20H23N5O3S/c1-2-28-16-9-5-4-8-14(16)13-21-18(27)15-12-17(26)22-19-25(15)23-20(29-19)24-10-6-3-7-11-24/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,21,27)
• InChIKey: JTIRMAKBSPKFLS-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 88.83 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	413.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053758) is N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12.

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

The InChIKey is JTIRMAKBSPKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-28-16-9-5-4-8-14(16)13-21-18(27)15-12-17(26)22-19-25(15)23-20(29-19)24-10-6-3-7-11-24/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,21,27).

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

N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).