5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C21H30N4O2 — CID 110200364

IUPAC5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCC(C)c1noc(C2CCCN(Cc3ccccc3)CCC(=O)NCC2)n1
InChIInChI=1S/C21H30N4O2/c1-16(2)20-23-21(27-24-20)18-9-6-13-25(14-11-19(26)22-12-10-18)15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3,(H,22,26)
InChIKeyFGUVFGHEFYJWNK-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.47
Rot. Bonds4

About 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200364) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200364
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCC(C)c1noc(C2CCCN(Cc3ccccc3)CCC(=O)NCC2)n1
InChIInChI=1S/C21H30N4O2/c1-16(2)20-23-21(27-24-20)18-9-6-13-25(14-11-19(26)22-12-10-18)15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3,(H,22,26)
InChIKeyFGUVFGHEFYJWNK-UHFFFAOYSA-N
XLogP3.47
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200364) is 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is CC(C)c1noc(C2CCCN(Cc3ccccc3)CCC(=O)NCC2)n1.
What is the InChIKey of 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is FGUVFGHEFYJWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16(2)20-23-21(27-24-20)18-9-6-13-25(14-11-19(26)22-12-10-18)15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3,(H,22,26).
What are the key properties of 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 370.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).