tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C28H28N4O5S — CID 170755837

About tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170755837) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170755837
• Molecular Formula: C28H28N4O5S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.18
• IUPAC Name: tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2c1nc2ccc(Oc3ccccc3)cc2o1
• InChI: InChI=1S/C28H28N4O5S/c1-27(2,3)37-26(34)32-15-28(16-32)14-31(25(33)23-12-29-17-38-23)13-20(28)24-30-21-10-9-19(11-22(21)36-24)35-18-7-5-4-6-8-18/h4-12,17,20H,13-16H2,1-3H3
• InChIKey: IWMLCKQFOHPKGJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170755837) is tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2c1nc2ccc(Oc3ccccc3)cc2o1.

What is the InChIKey of tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is IWMLCKQFOHPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-27(2,3)37-26(34)32-15-28(16-32)14-31(25(33)23-12-29-17-38-23)13-20(28)24-30-21-10-9-19(11-22(21)36-24)35-18-7-5-4-6-8-18/h4-12,17,20H,13-16H2,1-3H3.

What are the key properties of tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170755837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).