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

C20H27N5O2S — CID 3238784

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 3238784) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
• PubChem CID: 3238784
• Molecular Formula: C20H27N5O2S
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.19
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
• SMILES: Cc1cc(=O)n2nc(N3CCC(C(=O)NCCC4=CCCCC4)CC3)sc2n1
• InChI: InChI=1S/C20H27N5O2S/c1-14-13-17(26)25-19(22-14)28-20(23-25)24-11-8-16(9-12-24)18(27)21-10-7-15-5-3-2-4-6-15/h5,13,16H,2-4,6-12H2,1H3,(H,21,27)
• InChIKey: HBARQABYSJTVHW-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 3238784) is N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)NCCC4=CCCCC4)CC3)sc2n1.

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

The InChIKey is HBARQABYSJTVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-13-17(26)25-19(22-14)28-20(23-25)24-11-8-16(9-12-24)18(27)21-10-7-15-5-3-2-4-6-15/h5,13,16H,2-4,6-12H2,1H3,(H,21,27).

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3238784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).