2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide

C39H57N5O3S — CID 168903169

About 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide

2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide (PubChem CID 168903169) has the molecular formula C39H57N5O3S and a molecular weight of 675.98 g/mol. Its IUPAC name is 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide
• PubChem CID: 168903169
• Molecular Formula: C39H57N5O3S
• Molecular Weight: 675.98 g/mol
• Exact Mass: 675.42
• IUPAC Name: 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide
• SMILES: Cc1ncsc1-c1ccc(C(C)CCCCNC(=O)C(c2cc(N3CCC(CN4CCC(OC5CCC5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C39H57N5O3S/c1-27(2)37(39(45)40-19-6-5-8-28(3)31-11-13-32(14-12-31)38-29(4)41-26-48-38)35-24-36(42-47-35)44-22-15-30(16-23-44)25-43-20-17-34(18-21-43)46-33-9-7-10-33/h11-14,24,26-28,30,33-34,37H,5-10,15-23,25H2,1-4H3,(H,40,45)
• InChIKey: SPRDQLOYSXIIMV-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.98
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide?

The IUPAC name of 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide (CID 168903169) is 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide.

What is the SMILES notation for 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide?

The canonical SMILES for 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide is Cc1ncsc1-c1ccc(C(C)CCCCNC(=O)C(c2cc(N3CCC(CN4CCC(OC5CCC5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide?

The InChIKey is SPRDQLOYSXIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N5O3S/c1-27(2)37(39(45)40-19-6-5-8-28(3)31-11-13-32(14-12-31)38-29(4)41-26-48-38)35-24-36(42-47-35)44-22-15-30(16-23-44)25-43-20-17-34(18-21-43)46-33-9-7-10-33/h11-14,24,26-28,30,33-34,37H,5-10,15-23,25H2,1-4H3,(H,40,45).

What are the key properties of 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide?

2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide has a molecular weight of 675.98 g/mol, XLogP of 8.19, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4-cyclobutyloxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-N-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]butanamide is sourced from PubChem (CID 168903169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).