3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C25H33N7O5 — CID 70969804

About 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 70969804) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 70969804
• Molecular Formula: C25H33N7O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.25
• IUPAC Name: 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)NCCc1noc(C(N)=O)n1
• InChI: InChI=1S/C25H33N7O5/c1-25(2,3)20(23(35)27-11-8-18-28-24(21(26)33)37-31-18)29-22(34)19-16-6-4-5-7-17(16)32(30-19)14-15-9-12-36-13-10-15/h4-7,15,20H,8-14H2,1-3H3,(H2,26,33)(H,27,35)(H,29,34)
• InChIKey: PHCFRERBZWURNT-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 167.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 70969804) is 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)NCCc1noc(C(N)=O)n1.

What is the InChIKey of 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is PHCFRERBZWURNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-25(2,3)20(23(35)27-11-8-18-28-24(21(26)33)37-31-18)29-22(34)19-16-6-4-5-7-17(16)32(30-19)14-15-9-12-36-13-10-15/h4-7,15,20H,8-14H2,1-3H3,(H2,26,33)(H,27,35)(H,29,34).

What are the key properties of 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 70969804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).