methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate

C26H31N7O5S — CID 170756564

About methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate

methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate (PubChem CID 170756564) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate
• PubChem CID: 170756564
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate
• SMILES: COC(=O)c1cc(C)nn1C(C)c1nc(C2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)no1
• InChI: InChI=1S/C26H31N7O5S/c1-14-6-18(24(36)37-5)33(29-14)15(2)21-28-20(30-38-21)17-9-31(23(35)19-8-27-13-39-19)10-26(17)11-32(12-26)22(34)16-7-25(16,3)4/h6,8,13,15-17H,7,9-12H2,1-5H3/t15?,16-,17?/m1/s1
• InChIKey: ACILCBQBCDMFCS-AQFXKWCLSA-N
• XLogP: 2.54
• TPSA: 136.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate?

The IUPAC name of methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate (CID 170756564) is methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate.

What is the SMILES notation for methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate?

The canonical SMILES for methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate is COC(=O)c1cc(C)nn1C(C)c1nc(C2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)no1.

What is the InChIKey of methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate?

The InChIKey is ACILCBQBCDMFCS-AQFXKWCLSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-14-6-18(24(36)37-5)33(29-14)15(2)21-28-20(30-38-21)17-9-31(23(35)19-8-27-13-39-19)10-26(17)11-32(12-26)22(34)16-7-25(16,3)4/h6,8,13,15-17H,7,9-12H2,1-5H3/t15?,16-,17?/m1/s1.

What are the key properties of methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate?

methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[3-[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 170756564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).