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

C20H23N5O3S — CID 20893014

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

N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893014) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
• PubChem CID: 20893014
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
• InChI: InChI=1S/C20H23N5O3S/c1-13-10-17(26)25-19(22-13)29-20(23-25)24-9-3-4-15(12-24)18(27)21-11-14-5-7-16(28-2)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,27)
• InChIKey: MCASDKQSEHFTDY-UHFFFAOYSA-N
• XLogP: 2.00
• 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	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893014) is N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is COc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1.

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

The InChIKey is MCASDKQSEHFTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-10-17(26)25-19(22-13)29-20(23-25)24-9-3-4-15(12-24)18(27)21-11-14-5-7-16(28-2)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,27).

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

N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).