tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate

C21H27N5O4S — CID 86701398

IUPACtert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)s1
InChIInChI=1S/C21H27N5O4S/c1-21(2,3)30-19(27)22-11-17-23-24-18(31-17)16-10-9-15-12-25(16)20(28)26(15)29-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,27)/t15-,16+/m1/s1
InChIKeyOIQCOPIECLYIEP-CVEARBPZSA-N
MW445.55 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate (PubChem CID 86701398) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate
PubChem CID86701398
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nametert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)s1
InChIInChI=1S/C21H27N5O4S/c1-21(2,3)30-19(27)22-11-17-23-24-18(31-17)16-10-9-15-12-25(16)20(28)26(15)29-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,27)/t15-,16+/m1/s1
InChIKeyOIQCOPIECLYIEP-CVEARBPZSA-N
XLogP3.64
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90073927
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 N-[2-hydroxy-1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 123588548
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate
CID 123277360
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
(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 134363341
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
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate
CID 159757493
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
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 tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate (CID 86701398) is tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)s1.
What is the InChIKey of tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The InChIKey is OIQCOPIECLYIEP-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-21(2,3)30-19(27)22-11-17-23-24-18(31-17)16-10-9-15-12-25(16)20(28)26(15)29-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,27)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate has a molecular weight of 445.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 86701398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).