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

C21H33N5O5S — CID 67507620

IUPACtert-butyl (2S,4S)-4-[4-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1nc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)oc1=O
InChIInChI=1S/C21H33N5O5S/c1-21(2,3)31-20(29)26-12-15(11-16(26)18(27)25-9-10-32-13-25)24-7-5-14(6-8-24)17-22-23(4)19(28)30-17/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyUVLXWCCWCSNPGP-HOTGVXAUSA-N
MW467.59 g/mol
LogP1.46
Rot. Bonds3

About tert-butyl (2S,4S)-4-[4-(4-methyl-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-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507620) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(4-methyl-5-oxo-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507620
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Nametert-butyl (2S,4S)-4-[4-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1nc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)oc1=O
InChIInChI=1S/C21H33N5O5S/c1-21(2,3)31-20(29)26-12-15(11-16(26)18(27)25-9-10-32-13-25)24-7-5-14(6-8-24)17-22-23(4)19(28)30-17/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyUVLXWCCWCSNPGP-HOTGVXAUSA-N
XLogP1.46
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(4-methyl-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-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507620) is tert-butyl (2S,4S)-4-[4-(4-methyl-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-methyl-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-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is Cn1nc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)oc1=O.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is UVLXWCCWCSNPGP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-21(2,3)31-20(29)26-12-15(11-16(26)18(27)25-9-10-32-13-25)24-7-5-14(6-8-24)17-22-23(4)19(28)30-17/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(4-methyl-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-methyl-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 467.59 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(4-methyl-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 67507620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).