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

C20H23N5O3S — CID 92724307

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

N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 92724307) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 92724307
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cnc3sc(N4CCC[C@@H](C)C4)nn3c2=O)c1
• InChI: InChI=1S/C20H23N5O3S/c1-13-5-4-8-24(12-13)20-23-25-18(27)16(11-22-19(25)29-20)17(26)21-10-14-6-3-7-15(9-14)28-2/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H,21,26)/t13-/m1/s1
• InChIKey: NCIQAXACGAUGMM-CYBMUJFWSA-N
• XLogP: 2.33
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 92724307) is N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc(CNC(=O)c2cnc3sc(N4CCC[C@@H](C)C4)nn3c2=O)c1.

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

The InChIKey is NCIQAXACGAUGMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-5-4-8-24(12-13)20-23-25-18(27)16(11-22-19(25)29-20)17(26)21-10-14-6-3-7-15(9-14)28-2/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H,21,26)/t13-/m1/s1.

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

N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 92724307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).