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

C31H40N6O3S — CID 59524974

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

4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 59524974) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is 4-[5-[4-[2-(4-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide
• PubChem CID: 59524974
• Molecular Formula: C31H40N6O3S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.29
• IUPAC Name: 4-[5-[4-[2-(4-cyclopentyloxypiperidin-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(OC6CCCC6)CC5)nc4)cc3)s2)CC1
• InChI: InChI=1S/C31H40N6O3S/c1-36(39-2)30(38)24-13-11-23(12-14-24)29-35-34-28(41-29)22-9-7-21(8-10-22)25-19-32-31(33-20-25)37-17-15-27(16-18-37)40-26-5-3-4-6-26/h7-10,19-20,23-24,26-27H,3-6,11-18H2,1-2H3
• InChIKey: HZVXPEXXJGHKOP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.88
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-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide (CID 59524974) is 4-[5-[4-[2-(4-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-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(OC6CCCC6)CC5)nc4)cc3)s2)CC1.

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

The InChIKey is HZVXPEXXJGHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-36(39-2)30(38)24-13-11-23(12-14-24)29-35-34-28(41-29)22-9-7-21(8-10-22)25-19-32-31(33-20-25)37-17-15-27(16-18-37)40-26-5-3-4-6-26/h7-10,19-20,23-24,26-27H,3-6,11-18H2,1-2H3.

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

4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 576.77 g/mol, XLogP of 5.88, 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-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).