N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide

C25H29ClFN3O2S — CID 144849866

About N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide

N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide (PubChem CID 144849866) has the molecular formula C25H29ClFN3O2S and a molecular weight of 490.04 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
• PubChem CID: 144849866
• Molecular Formula: C25H29ClFN3O2S
• Molecular Weight: 490.04 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
• SMILES: O=C(NSN1CCC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1F
• InChI: InChI=1S/C25H29ClFN3O2S/c26-22-7-2-1-5-18(22)15-29-10-3-6-19(16-29)32-24-14-23(27)21(13-20(24)17-8-9-17)25(31)28-33-30-11-4-12-30/h1-2,5,7,13-14,17,19H,3-4,6,8-12,15-16H2,(H,28,31)/t19-/m1/s1
• InChIKey: GMIZMVDWIOHALK-LJQANCHMSA-N
• XLogP: 5.40
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.04
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide (CID 144849866) is N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide is O=C(NSN1CCC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1F.

What is the InChIKey of N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?

The InChIKey is GMIZMVDWIOHALK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29ClFN3O2S/c26-22-7-2-1-5-18(22)15-29-10-3-6-19(16-29)32-24-14-23(27)21(13-20(24)17-8-9-17)25(31)28-33-30-11-4-12-30/h1-2,5,7,13-14,17,19H,3-4,6,8-12,15-16H2,(H,28,31)/t19-/m1/s1.

What are the key properties of N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?

N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 490.04 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 144849866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).