4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide

C32H42N6O3S — CID 59524958

About 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide

4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 59524958) has the molecular formula C32H42N6O3S and a molecular weight of 590.79 g/mol. Its IUPAC name is 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide
• PubChem CID: 59524958
• Molecular Formula: C32H42N6O3S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.30
• IUPAC Name: 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide
• SMILES: CON(C)C(=O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
• InChI: InChI=1S/C32H42N6O3S/c1-37(40-2)31(39)25-14-12-24(13-15-25)30-36-35-29(42-30)23-10-8-22(9-11-23)26-20-33-32(34-21-26)38-18-16-28(17-19-38)41-27-6-4-3-5-7-27/h8-11,20-21,24-25,27-28H,3-7,12-19H2,1-2H3
• InChIKey: FRDBPERYZNBREN-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide (CID 59524958) is 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide is CON(C)C(=O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.

What is the InChIKey of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

The InChIKey is FRDBPERYZNBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3S/c1-37(40-2)31(39)25-14-12-24(13-15-25)30-36-35-29(42-30)23-10-8-22(9-11-23)26-20-33-32(34-21-26)38-18-16-28(17-19-38)41-27-6-4-3-5-7-27/h8-11,20-21,24-25,27-28H,3-7,12-19H2,1-2H3.

What are the key properties of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 590.79 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59524958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).