tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C21H28N4O4S — CID 665128

IUPACtert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c(C)c1
InChIInChI=1S/C21H28N4O4S/c1-13-8-9-15(14(2)11-13)22-17(26)12-30-19-24-23-18(28-19)16-7-6-10-25(16)20(27)29-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)/t16-/m0/s1
InChIKeyCAUXBEUCVQKEPI-INIZCTEOSA-N
MW432.55 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 665128) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID665128
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c(C)c1
InChIInChI=1S/C21H28N4O4S/c1-13-8-9-15(14(2)11-13)22-17(26)12-30-19-24-23-18(28-19)16-7-6-10-25(16)20(27)29-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)/t16-/m0/s1
InChIKeyCAUXBEUCVQKEPI-INIZCTEOSA-N
XLogP4.49
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 665128) is tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c(C)c1.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CAUXBEUCVQKEPI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-13-8-9-15(14(2)11-13)22-17(26)12-30-19-24-23-18(28-19)16-7-6-10-25(16)20(27)29-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 665128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).