(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C20H26N4O3 — CID 158810716

IUPAC(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCCCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C20H26N4O3/c1-2-3-5-10-18-21-22-19(27-18)17-12-11-16-13-23(17)20(25)24(16)26-14-15-8-6-4-7-9-15/h4,6-9,16-17H,2-3,5,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyYBYKUKGTMLGUCY-SJORKVTESA-N
MW370.45 g/mol
LogP3.88
Rot. Bonds8

About (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158810716) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID158810716
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCCCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C20H26N4O3/c1-2-3-5-10-18-21-22-19(27-18)17-12-11-16-13-23(17)20(25)24(16)26-14-15-8-6-4-7-9-15/h4,6-9,16-17H,2-3,5,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyYBYKUKGTMLGUCY-SJORKVTESA-N
XLogP3.88
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157148503
(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158453094
(2S,5R)-6-phenylmethoxy-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123318311
6-phenylmethoxy-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123468061
tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate
CID 86701054
[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium
CID 158716192
2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123681526
tert-butyl 4-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 86701384
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate
CID 137031767
tert-butyl (2S,4S)-4-methyl-2-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 157194222
(2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158361360
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-N-[[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 123562210

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158810716) is (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is CCCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.
What is the InChIKey of (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is YBYKUKGTMLGUCY-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N4O3/c1-2-3-5-10-18-21-22-19(27-18)17-12-11-16-13-23(17)20(25)24(16)26-14-15-8-6-4-7-9-15/h4,6-9,16-17H,2-3,5,10-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 370.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158810716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).