(2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C20H23N5O5S — CID 167432380

IUPAC(2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)nc1
InChIInChI=1S/C20H23N5O5S/c1-29-16-8-10-18(22-11-16)31(27,28)23-19(21)17-9-7-15-12-24(17)20(26)25(15)30-13-14-5-3-2-4-6-14/h2-6,8,10-11,15,17H,7,9,12-13H2,1H3,(H2,21,23)/t15-,17+/m1/s1
InChIKeyOPRAOVOSWLLRCI-WBVHZDCISA-N
MW445.50 g/mol
LogP1.54
Rot. Bonds7

About (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432380) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432380
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name(2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)nc1
InChIInChI=1S/C20H23N5O5S/c1-29-16-8-10-18(22-11-16)31(27,28)23-19(21)17-9-7-15-12-24(17)20(26)25(15)30-13-14-5-3-2-4-6-14/h2-6,8,10-11,15,17H,7,9,12-13H2,1H3,(H2,21,23)/t15-,17+/m1/s1
InChIKeyOPRAOVOSWLLRCI-WBVHZDCISA-N
XLogP1.54
TPSA127.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432328
(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432334
(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172814714
(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172862335
N-hydroxy-2,6-dimethyl-4-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]morpholine-3-carboxamide
CID 53844390
(2S,5R)-6-hydroxy-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432327
(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432331
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-3-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432351
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432356
(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432376
[(2S,5R)-2-[(Z)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441233
(2S,5R)-6-hydroxy-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172692305

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432380) is (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is COc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)nc1.
What is the InChIKey of (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is OPRAOVOSWLLRCI-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-29-16-8-10-18(22-11-16)31(27,28)23-19(21)17-9-7-15-12-24(17)20(26)25(15)30-13-14-5-3-2-4-6-14/h2-6,8,10-11,15,17H,7,9,12-13H2,1H3,(H2,21,23)/t15-,17+/m1/s1.
What are the key properties of (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 445.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).