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

C16H18N4O2S — CID 90073927

IUPAC(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCc1nnc(C2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)s1
InChIInChI=1S/C16H18N4O2S/c1-11-17-18-15(23-11)14-8-7-13-9-19(14)16(21)20(13)22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14?/m1/s1
InChIKeyLHQFAWSZKOQPIH-KWCCSABGSA-N
MW330.41 g/mol
LogP2.92
Rot. Bonds4

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

(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 90073927) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID90073927
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCc1nnc(C2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)s1
InChIInChI=1S/C16H18N4O2S/c1-11-17-18-15(23-11)14-8-7-13-9-19(14)16(21)20(13)22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14?/m1/s1
InChIKeyLHQFAWSZKOQPIH-KWCCSABGSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

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
(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-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158810716
(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)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(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
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
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
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123345462
(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 159682153

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 90073927) is (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is Cc1nnc(C2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)s1.
What is the InChIKey of (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is LHQFAWSZKOQPIH-KWCCSABGSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11-17-18-15(23-11)14-8-7-13-9-19(14)16(21)20(13)22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14?/m1/s1.
What are the key properties of (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 330.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 90073927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).