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

C20H22BrN5O3S — CID 53053821

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

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053821) has the molecular formula C20H22BrN5O3S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053821
• Molecular Formula: C20H22BrN5O3S
• Molecular Weight: 492.40 g/mol
• Exact Mass: 491.06
• IUPAC Name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: COc1ccc(Br)cc1CNC(=O)c1cc(=O)nc2sc(N3CCC(C)CC3)nn12
• InChI: InChI=1S/C20H22BrN5O3S/c1-12-5-7-25(8-6-12)20-24-26-15(10-17(27)23-19(26)30-20)18(28)22-11-13-9-14(21)3-4-16(13)29-2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,22,28)
• InChIKey: KWFFDVXWFIPIDC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.40
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053821) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is COc1ccc(Br)cc1CNC(=O)c1cc(=O)nc2sc(N3CCC(C)CC3)nn12.

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

The InChIKey is KWFFDVXWFIPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3S/c1-12-5-7-25(8-6-12)20-24-26-15(10-17(27)23-19(26)30-20)18(28)22-11-13-9-14(21)3-4-16(13)29-2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,22,28).

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

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 492.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).