tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C26H42N6O6S — CID 67507726

About tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507726) has the molecular formula C26H42N6O6S and a molecular weight of 566.73 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
• PubChem CID: 67507726
• Molecular Formula: C26H42N6O6S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.29
• IUPAC Name: tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3nn(CCN4CCOCC4)c(=O)o3)CC2)C[C@H]1C(=O)N1CCSC1
• InChI: InChI=1S/C26H42N6O6S/c1-26(2,3)38-24(34)31-17-20(16-21(31)23(33)30-12-15-39-18-30)29-6-4-19(5-7-29)22-27-32(25(35)37-22)9-8-28-10-13-36-14-11-28/h19-21H,4-18H2,1-3H3/t20-,21-/m0/s1
• InChIKey: UGZXMDPJQNLJRV-SFTDATJTSA-N
• XLogP: 1.26
• TPSA: 113.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507726) is tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3nn(CCN4CCOCC4)c(=O)o3)CC2)C[C@H]1C(=O)N1CCSC1.

What is the InChIKey of tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

The InChIKey is UGZXMDPJQNLJRV-SFTDATJTSA-N. The full InChI is InChI=1S/C26H42N6O6S/c1-26(2,3)38-24(34)31-17-20(16-21(31)23(33)30-12-15-39-18-30)29-6-4-19(5-7-29)22-27-32(25(35)37-22)9-8-28-10-13-36-14-11-28/h19-21H,4-18H2,1-3H3/t20-,21-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).