5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C26H30N6O5S — CID 170545830

About 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 170545830) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 170545830
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1ccc(N2CC3(CCNCC3)C2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
• InChI: InChI=1S/C26H30N6O5S/c1-35-20-5-4-19(31-16-26(17-31)6-9-27-10-7-26)14-23(20)38(33,34)30-25-24-21(36-2)12-18(13-22(24)37-29-25)15-32-11-3-8-28-32/h3-5,8,11-14,27H,6-7,9-10,15-17H2,1-2H3,(H,29,30)
• InChIKey: GAJHUOYVCNVYNM-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The IUPAC name of 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 170545830) is 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1ccc(N2CC3(CCNCC3)C2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12.

What is the InChIKey of 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is GAJHUOYVCNVYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-35-20-5-4-19(31-16-26(17-31)6-9-27-10-7-26)14-23(20)38(33,34)30-25-24-21(36-2)12-18(13-22(24)37-29-25)15-32-11-3-8-28-32/h3-5,8,11-14,27H,6-7,9-10,15-17H2,1-2H3,(H,29,30).

What are the key properties of 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 538.63 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 170545830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).