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

C19H28N6O2S — CID 20893033

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893033) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
• PubChem CID: 20893033
• Molecular Formula: C19H28N6O2S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.20
• IUPAC Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
• SMILES: CCN1CCCC1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
• InChI: InChI=1S/C19H28N6O2S/c1-3-23-8-5-7-15(23)11-20-17(27)14-6-4-9-24(12-14)19-22-25-16(26)10-13(2)21-18(25)28-19/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,27)
• InChIKey: WBTQCHLHWMXQJH-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893033) is N-[(1-ethylpyrrolidin-2-yl)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-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCN1CCCC1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.

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

The InChIKey is WBTQCHLHWMXQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-3-23-8-5-7-15(23)11-20-17(27)14-6-4-9-24(12-14)19-22-25-16(26)10-13(2)21-18(25)28-19/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,27).

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).