1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde

C29H36N6O2S — CID 59524868

About 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde

1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde (PubChem CID 59524868) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde
• PubChem CID: 59524868
• Molecular Formula: C29H36N6O2S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde
• SMILES: O=CC1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
• InChI: InChI=1S/C29H36N6O2S/c36-20-21-10-14-35(15-11-21)29-33-32-27(38-29)23-8-6-22(7-9-23)24-18-30-28(31-19-24)34-16-12-26(13-17-34)37-25-4-2-1-3-5-25/h6-9,18-21,25-26H,1-5,10-17H2
• InChIKey: DUIMFLDVDYCVJL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 84.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde?

The IUPAC name of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde (CID 59524868) is 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde.

What is the SMILES notation for 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde?

The canonical SMILES for 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.

What is the InChIKey of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde?

The InChIKey is DUIMFLDVDYCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S/c36-20-21-10-14-35(15-11-21)29-33-32-27(38-29)23-8-6-22(7-9-23)24-18-30-28(31-19-24)34-16-12-26(13-17-34)37-25-4-2-1-3-5-25/h6-9,18-21,25-26H,1-5,10-17H2.

What are the key properties of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde?

1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde has a molecular weight of 532.71 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 59524868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).