1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea

C20H28N4O3 — CID 134259414

IUPAC1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea
SMILESCC[C@H](C)c1noc([C@H](CC(C)=O)NC(=O)N(CC)Cc2ccccc2)n1
InChIInChI=1S/C20H28N4O3/c1-5-14(3)18-22-19(27-23-18)17(12-15(4)25)21-20(26)24(6-2)13-16-10-8-7-9-11-16/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,26)/t14-,17-/m0/s1
InChIKeyGNFZUSOGCGGICW-YOEHRIQHSA-N
MW372.47 g/mol
LogP3.84
Rot. Bonds9

About 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea

1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea (PubChem CID 134259414) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea
PubChem CID134259414
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea
SMILESCC[C@H](C)c1noc([C@H](CC(C)=O)NC(=O)N(CC)Cc2ccccc2)n1
InChIInChI=1S/C20H28N4O3/c1-5-14(3)18-22-19(27-23-18)17(12-15(4)25)21-20(26)24(6-2)13-16-10-8-7-9-11-16/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,26)/t14-,17-/m0/s1
InChIKeyGNFZUSOGCGGICW-YOEHRIQHSA-N
XLogP3.84
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea?
The IUPAC name of 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea (CID 134259414) is 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea is CC[C@H](C)c1noc([C@H](CC(C)=O)NC(=O)N(CC)Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea?
The InChIKey is GNFZUSOGCGGICW-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-14(3)18-22-19(27-23-18)17(12-15(4)25)21-20(26)24(6-2)13-16-10-8-7-9-11-16/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,26)/t14-,17-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea?
1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea has a molecular weight of 372.47 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea is sourced from PubChem (CID 134259414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).