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

C18H22N6O4S — CID 167432344

IUPAC(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCn1ccnc1S(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H22N6O4S/c1-22-10-9-20-17(22)29(26,27)21-16(19)15-8-7-14-11-23(15)18(25)24(14)28-12-13-5-3-2-4-6-13/h2-6,9-10,14-15H,7-8,11-12H2,1H3,(H2,19,21)/t14-,15+/m1/s1
InChIKeyBQGQUTQGTQDXDH-CABCVRRESA-N
MW418.48 g/mol
LogP0.87
Rot. Bonds6

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

(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432344) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432344
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCn1ccnc1S(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H22N6O4S/c1-22-10-9-20-17(22)29(26,27)21-16(19)15-8-7-14-11-23(15)18(25)24(14)28-12-13-5-3-2-4-6-13/h2-6,9-10,14-15H,7-8,11-12H2,1H3,(H2,19,21)/t14-,15+/m1/s1
InChIKeyBQGQUTQGTQDXDH-CABCVRRESA-N
XLogP0.87
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.87
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

N-[(4-fluorophenyl)methoxy]-2-[(2-methylimidazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 136530415
(2S,5R)-N-(2-imidazol-1-ylethoxy)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 117988537
2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
CID 166061089
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432340
(2S,5R)-N'-(1-methylimidazol-4-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432347
(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172690726
(2S,5R)-N'-(1-methylimidazol-4-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172749784
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172756418
N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-2-imidazol-1-ylacetamide
CID 174146624
2-[(2-methylimidazol-1-yl)methyl]-N-phenylmethoxypyrrolidine-1-carboxamide
CID 137987899

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432344) is (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is Cn1ccnc1S(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is BQGQUTQGTQDXDH-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-22-10-9-20-17(22)29(26,27)21-16(19)15-8-7-14-11-23(15)18(25)24(14)28-12-13-5-3-2-4-6-13/h2-6,9-10,14-15H,7-8,11-12H2,1H3,(H2,19,21)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 418.48 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).