N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide

C44H49N9O6S — CID 174298685

About N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide

N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide (PubChem CID 174298685) has the molecular formula C44H49N9O6S and a molecular weight of 832.00 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide
• PubChem CID: 174298685
• Molecular Formula: C44H49N9O6S
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.35
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide
• SMILES: COc1cc(Cn2cccn2)cc2onc(NSc3cccc(N4CCN(C5CC6(CCN(c7ccc(C)c(C(=O)N(C=O)C8CCC(=O)NC8=O)c7)CC6)C5)CC4)c3)c12
• InChI: InChI=1S/C44H49N9O6S/c1-29-7-8-32(24-35(29)43(57)53(28-54)36-9-10-39(55)46-42(36)56)49-15-11-44(12-16-49)25-33(26-44)51-19-17-50(18-20-51)31-5-3-6-34(23-31)60-48-41-40-37(58-2)21-30(22-38(40)59-47-41)27-52-14-4-13-45-52/h3-8,13-14,21-24,28,33,36H,9-12,15-20,25-27H2,1-2H3,(H,47,48)(H,46,55,56)
• InChIKey: SROVPEOFBYCTNQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 158.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide (CID 174298685) is N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide.

What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide?

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide is COc1cc(Cn2cccn2)cc2onc(NSc3cccc(N4CCN(C5CC6(CCN(c7ccc(C)c(C(=O)N(C=O)C8CCC(=O)NC8=O)c7)CC6)C5)CC4)c3)c12.

What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide?

The InChIKey is SROVPEOFBYCTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O6S/c1-29-7-8-32(24-35(29)43(57)53(28-54)36-9-10-39(55)46-42(36)56)49-15-11-44(12-16-49)25-33(26-44)51-19-17-50(18-20-51)31-5-3-6-34(23-31)60-48-41-40-37(58-2)21-30(22-38(40)59-47-41)27-52-14-4-13-45-52/h3-8,13-14,21-24,28,33,36H,9-12,15-20,25-27H2,1-2H3,(H,47,48)(H,46,55,56).

What are the key properties of N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide?

N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide has a molecular weight of 832.00 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[2-[4-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-methylbenzamide is sourced from PubChem (CID 174298685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).