[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone

C17H23N3O2S2 — CID 141438257

IUPAC[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1CC[C@@H]2CN1CN2OCc1ccccc1)N1CCSC1S
InChIInChI=1S/C17H23N3O2S2/c21-16(19-8-9-24-17(19)23)15-7-6-14-10-18(15)12-20(14)22-11-13-4-2-1-3-5-13/h1-5,14-15,17,23H,6-12H2/t14-,15+,17?/m1/s1
InChIKeyJTZLWKZTGWNNNK-CKDQBVIESA-N
MW365.52 g/mol
LogP2.01
Rot. Bonds4

About [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone

[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone (PubChem CID 141438257) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone
PubChem CID141438257
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1CC[C@@H]2CN1CN2OCc1ccccc1)N1CCSC1S
InChIInChI=1S/C17H23N3O2S2/c21-16(19-8-9-24-17(19)23)15-7-6-14-10-18(15)12-20(14)22-11-13-4-2-1-3-5-13/h1-5,14-15,17,23H,6-12H2/t14-,15+,17?/m1/s1
InChIKeyJTZLWKZTGWNNNK-CKDQBVIESA-N
XLogP2.01
TPSA36.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone with MolForge

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Related Compounds

tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 123179489
cyclopropyl-[(2S)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7301681
N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide
CID 123849551
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558
cyclopropyl-(4-phenylmethoxypiperazin-1-yl)methanone
CID 118075267
(2-phenylcyclopropyl)-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 4065802
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
1,1-dioxo-4-phenylmethoxy-1,4-thiazinan-3-ol
CID 154408086
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone (CID 141438257) is [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1CC[C@@H]2CN1CN2OCc1ccccc1)N1CCSC1S.
What is the InChIKey of [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone?
The InChIKey is JTZLWKZTGWNNNK-CKDQBVIESA-N. The full InChI is InChI=1S/C17H23N3O2S2/c21-16(19-8-9-24-17(19)23)15-7-6-14-10-18(15)12-20(14)22-11-13-4-2-1-3-5-13/h1-5,14-15,17,23H,6-12H2/t14-,15+,17?/m1/s1.
What are the key properties of [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone?
[(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone has a molecular weight of 365.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-(2-sulfanyl-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 141438257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).