N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide

C20H32N6O2S — CID 165413191

About N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide

N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide (PubChem CID 165413191) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide
• PubChem CID: 165413191
• Molecular Formula: C20H32N6O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.23
• IUPAC Name: N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide
• SMILES: CCc1cc(=O)n2nc(NCCCN3CCC(C(=O)NC(C)(C)C)CC3)sc2n1
• InChI: InChI=1S/C20H32N6O2S/c1-5-15-13-16(27)26-19(22-15)29-18(24-26)21-9-6-10-25-11-7-14(8-12-25)17(28)23-20(2,3)4/h13-14H,5-12H2,1-4H3,(H,21,24)(H,23,28)
• InChIKey: JUYRBVWTTFJCFX-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide?

The IUPAC name of N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide (CID 165413191) is N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide.

What is the SMILES notation for N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide?

The canonical SMILES for N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide is CCc1cc(=O)n2nc(NCCCN3CCC(C(=O)NC(C)(C)C)CC3)sc2n1.

What is the InChIKey of N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide?

The InChIKey is JUYRBVWTTFJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-5-15-13-16(27)26-19(22-15)29-18(24-26)21-9-6-10-25-11-7-14(8-12-25)17(28)23-20(2,3)4/h13-14H,5-12H2,1-4H3,(H,21,24)(H,23,28).

What are the key properties of N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide?

N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 165413191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).