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

C22H35N5O4S — CID 67506620

IUPACtert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCCc1nnc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)o1
InChIInChI=1S/C22H35N5O4S/c1-5-18-23-24-19(30-18)15-6-8-25(9-7-15)16-12-17(20(28)26-10-11-32-14-26)27(13-16)21(29)31-22(2,3)4/h15-17H,5-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyPOJGFPQDIHOTNA-IRXDYDNUSA-N
MW465.62 g/mol
LogP2.72
Rot. Bonds4

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

tert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506620) has the molecular formula C22H35N5O4S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506620
Molecular FormulaC22H35N5O4S
Molecular Weight465.62 g/mol
Exact Mass465.24
IUPAC Nametert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCCc1nnc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)o1
InChIInChI=1S/C22H35N5O4S/c1-5-18-23-24-19(30-18)15-6-8-25(9-7-15)16-12-17(20(28)26-10-11-32-14-26)27(13-16)21(29)31-22(2,3)4/h15-17H,5-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyPOJGFPQDIHOTNA-IRXDYDNUSA-N
XLogP2.72
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(5-ethyl-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-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506620) is tert-butyl (2S,4S)-4-[4-(5-ethyl-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-(5-ethyl-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-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CCc1nnc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)o1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is POJGFPQDIHOTNA-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H35N5O4S/c1-5-18-23-24-19(30-18)15-6-8-25(9-7-15)16-12-17(20(28)26-10-11-32-14-26)27(13-16)21(29)31-22(2,3)4/h15-17H,5-14H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).